CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-310.482398
Energy at 298.15K	-310.497908
HF Energy	-310.482398
Nuclear repulsion energy	312.090136

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	3003	39.86
2	A₁	3079	2954	29.86
3	A₁	3051	2927	13.79
4	A₁	2984	2863	70.52
5	A₁	1590	1525	1.34
6	A₁	1564	1500	10.23
7	A₁	1551	1488	3.73
8	A₁	1469	1409	0.95
9	A₁	1449	1390	5.50
10	A₁	1365	1309	0.07
11	A₁	1179	1131	0.06
12	A₁	1052	1009	0.73
13	A₁	964	925	9.60
14	A₁	935	897	15.28
15	A₁	426	408	0.57
16	A₁	317	304	0.08
17	A₁	100	96	0.26
18	A₂	3135	3008	0.00
19	A₂	3106	2980	0.00
20	A₂	3009	2887	0.00
21	A₂	1562	1499	0.00
22	A₂	1353	1298	0.00
23	A₂	1289	1236	0.00
24	A₂	1182	1134	0.00
25	A₂	933	895	0.00
26	A₂	795	763	0.00
27	A₂	238	229	0.00
28	A₂	140	134	0.00
29	A₂	79	76	0.00
30	B₁	3136	3008	97.55
31	B₁	3106	2980	2.73
32	B₁	3009	2887	104.13
33	B₁	1562	1499	21.95
34	B₁	1353	1298	0.03
35	B₁	1290	1238	1.41
36	B₁	1208	1159	2.22
37	B₁	947	908	4.28
38	B₁	796	763	9.55
39	B₁	237	228	0.12
40	B₁	157	151	6.93
41	B₁	51	49	0.50
42	B₂	3130	3003	16.11
43	B₂	3078	2953	3.93
44	B₂	3051	2927	33.48
45	B₂	2975	2854	11.63
46	B₂	1573	1509	12.62
47	B₂	1562	1498	0.57
48	B₂	1549	1486	3.32
49	B₂	1457	1398	19.00
50	B₂	1400	1343	30.79
51	B₂	1347	1293	11.07
52	B₂	1144	1097	19.22
53	B₂	1122	1077	174.78
54	B₂	1044	1002	0.10
55	B₂	908	871	5.56
56	B₂	504	483	8.11
57	B₂	246	236	1.72

Unscaled Zero Point Vibrational Energy (zpe) 42980.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 41235.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/3-21G*

A	B	C
0.44466	0.02616	0.02542

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.380
C2	0.000	1.207	-0.426
C3	0.000	-1.207	-0.426
C4	0.000	2.389	0.541
C5	0.000	-2.389	0.541
C6	0.000	3.731	-0.207
C7	0.000	-3.731	-0.207
H8	0.891	1.247	-1.076
H9	-0.891	1.247	-1.076
H10	-0.891	-1.247	-1.076
H11	0.891	-1.247	-1.076
H12	0.884	2.305	1.184
H13	-0.884	2.305	1.184
H14	-0.884	-2.305	1.184
H15	0.884	-2.305	1.184
H16	0.000	4.571	0.498
H17	-0.889	3.823	-0.844
H18	0.889	3.823	-0.844
H19	0.000	-4.571	0.498
H20	0.889	-3.823	-0.844
H21	-0.889	-3.823	-0.844

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4513	1.4513	2.3943	2.3943	3.7771	3.7771	2.1140	2.1140	2.1140	2.1140	2.5961	2.5961	2.5961	2.5961	4.5725	4.1111	4.1111	4.5725	4.1111	4.1111
C2	1.4513		2.4139	1.5274	3.7237	2.5339	4.9431	1.1036	1.1036	2.6905	2.6905	2.1398	2.1398	3.9629	3.9629	3.4885	2.7941	2.7941	5.8513	5.1246	5.1246
C3	1.4513	2.4139		3.7237	1.5274	4.9431	2.5339	2.6905	2.6905	1.1036	1.1036	3.9629	3.9629	2.1398	2.1398	5.8513	5.1246	5.1246	3.4885	2.7941	2.7941
C4	2.3943	1.5274	3.7237		4.7778	1.5367	6.1657	2.1710	2.1710	4.0781	4.0781	1.0964	1.0964	4.8191	4.8191	2.1826	2.1828	2.1828	6.9601	6.4260	6.4260
C5	2.3943	3.7237	1.5274	4.7778		6.1657	1.5367	4.0781	4.0781	2.1710	2.1710	4.8191	4.8191	1.0964	1.0964	6.9601	6.4260	6.4260	2.1826	2.1828	2.1828
C6	3.7771	2.5339	4.9431	1.5367	6.1657		7.4626	2.7786	2.7786	5.1317	5.1317	2.1797	2.1797	6.2568	6.2568	1.0958	1.0973	1.0973	8.3321	7.6328	7.6328
C7	3.7771	4.9431	2.5339	6.1657	1.5367	7.4626		5.1317	5.1317	2.7786	2.7786	6.2568	6.2568	2.1797	2.1797	8.3321	7.6328	7.6328	1.0958	1.0973	1.0973
H8	2.1140	1.1036	2.6905	2.1710	4.0781	2.7786	5.1317		1.7819	3.0655	2.4943	2.4951	3.0622	4.5688	4.2098	3.7839	3.1392	2.5860	6.0927	5.0752	5.3782
H9	2.1140	1.1036	2.6905	2.1710	4.0781	2.7786	5.1317	1.7819		2.4943	3.0655	3.0622	2.4951	4.2098	4.5688	3.7839	2.5860	3.1392	6.0927	5.3782	5.0752
H10	2.1140	2.6905	1.1036	4.0781	2.1710	5.1317	2.7786	3.0655	2.4943		1.7819	4.5688	4.2098	2.4951	3.0622	6.0927	5.0752	5.3782	3.7839	3.1392	2.5860
H11	2.1140	2.6905	1.1036	4.0781	2.1710	5.1317	2.7786	2.4943	3.0655	1.7819		4.2098	4.5688	3.0622	2.4951	6.0927	5.3782	5.0752	3.7839	2.5860	3.1392
H12	2.5961	2.1398	3.9629	1.0964	4.8191	2.1797	6.2568	2.4951	3.0622	4.5688	4.2098		1.7686	4.9369	4.6092	2.5278	3.0920	2.5332	6.9662	6.4542	6.6933
H13	2.5961	2.1398	3.9629	1.0964	4.8191	2.1797	6.2568	3.0622	2.4951	4.2098	4.5688	1.7686		4.6092	4.9369	2.5278	2.5332	3.0920	6.9662	6.6933	6.4542
H14	2.5961	3.9629	2.1398	4.8191	1.0964	6.2568	2.1797	4.5688	4.2098	2.4951	3.0622	4.9369	4.6092		1.7686	6.9662	6.4542	6.6933	2.5278	3.0920	2.5332
H15	2.5961	3.9629	2.1398	4.8191	1.0964	6.2568	2.1797	4.2098	4.5688	3.0622	2.4951	4.6092	4.9369	1.7686		6.9662	6.6933	6.4542	2.5278	2.5332	3.0920
H16	4.5725	3.4885	5.8513	2.1826	6.9601	1.0958	8.3321	3.7839	3.7839	6.0927	6.0927	2.5278	2.5278	6.9662	6.9662		1.7745	1.7745	9.1421	8.5466	8.5466
H17	4.1111	2.7941	5.1246	2.1828	6.4260	1.0973	7.6328	3.1392	2.5860	5.0752	5.3782	3.0920	2.5332	6.4542	6.6933	1.7745		1.7773	8.5466	7.8493	7.6455
H18	4.1111	2.7941	5.1246	2.1828	6.4260	1.0973	7.6328	2.5860	3.1392	5.3782	5.0752	2.5332	3.0920	6.6933	6.4542	1.7745	1.7773		8.5466	7.6455	7.8493
H19	4.5725	5.8513	3.4885	6.9601	2.1826	8.3321	1.0958	6.0927	6.0927	3.7839	3.7839	6.9662	6.9662	2.5278	2.5278	9.1421	8.5466	8.5466		1.7745	1.7745
H20	4.1111	5.1246	2.7941	6.4260	2.1828	7.6328	1.0973	5.0752	5.3782	3.1392	2.5860	6.4542	6.6933	3.0920	2.5332	8.5466	7.8493	7.6455	1.7745		1.7773
H21	4.1111	5.1246	2.7941	6.4260	2.1828	7.6328	1.0973	5.3782	5.0752	2.5860	3.1392	6.6933	6.4542	2.5332	3.0920	8.5466	7.6455	7.8493	1.7745	1.7773

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	106.968	O1	C2	H8	110.941
O1	C2	H9	110.941	O1	C3	C5	106.968
O1	C3	H10	110.941	O1	C3	H11	110.941
C2	O1	C3	112.532	C2	C4	C6	111.575
C2	C4	H12	108.163	C2	C4	H13	108.163
C3	C5	C7	111.575	C3	C5	H14	108.163
C3	C5	H15	108.163	C4	C2	H8	110.170
C4	C2	H9	110.170	C4	C6	H16	110.894
C4	C6	H17	110.821	C4	C6	H18	110.821
C5	C3	H10	110.170	C5	C3	H11	110.170
C5	C7	H19	110.894	C5	C7	H20	110.821
C5	C7	H21	110.821	C6	C4	H12	110.637
C6	C4	H13	110.637	C7	C5	H14	110.637
C7	C5	H15	110.637	H8	C2	H9	107.671
H10	C3	H11	107.671	H12	C4	H13	107.525
H14	C5	H15	107.525	H16	C6	H17	108.016
H16	C6	H18	108.016	H17	C6	H18	108.156
H19	C7	H20	108.016	H19	C7	H21	108.016
H20	C7	H21	108.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.497
2	C	-0.132
3	C	-0.132
4	C	-0.459
5	C	-0.459
6	C	-0.627
7	C	-0.627
8	H	0.189
9	H	0.189
10	H	0.189
11	H	0.189
12	H	0.228
13	H	0.228
14	H	0.228
15	H	0.228
16	H	0.217
17	H	0.208
18	H	0.208
19	H	0.217
20	H	0.208
21	H	0.208

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-1.159	1.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.726	0.000	0.000
y	0.000	-42.744	0.000
z	0.000	0.000	-46.454

Traceless
	x	y	z
x	-1.128	0.000	0.000
y	0.000	3.346	0.000
z	0.000	0.000	-2.219

Polar
3z²-r²	-4.438
x²-y²	-2.983
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.559	0.000	0.000
y	0.000	12.393	0.000
z	0.000	0.000	8.753

<r²> (average value of r²) Å²

<r²>	439.237
(<r²>)^1/2	20.958

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-310.484604
Energy at 298.15K	-310.500471
HF Energy	-310.484604
Nuclear repulsion energy	324.883337

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3034	3.75
2	A	3129	3002	56.95
3	A	3109	2982	0.30
4	A	3069	2945	2.82
5	A	3057	2933	4.32
6	A	3021	2898	1.76
7	A	2991	2870	80.42
8	A	1585	1521	4.08
9	A	1574	1510	7.73
10	A	1554	1491	9.95
11	A	1531	1469	1.51
12	A	1465	1405	5.99
13	A	1435	1376	6.08
14	A	1406	1349	0.04
15	A	1345	1291	0.91
16	A	1280	1228	0.00
17	A	1189	1140	1.43
18	A	1146	1100	7.91
19	A	1072	1029	3.25
20	A	965	926	2.27
21	A	933	895	11.57
22	A	902	866	0.90
23	A	765	734	0.74
24	A	482	462	0.42
25	A	348	334	0.75
26	A	275	264	1.25
27	A	174	167	0.11
28	A	125	120	0.00
29	A	56	54	0.00
30	B	3162	3034	30.11
31	B	3129	3002	24.38
32	B	3108	2982	22.64
33	B	3069	2945	55.52
34	B	3057	2933	46.15
35	B	3021	2898	93.72
36	B	2982	2861	8.31
37	B	1573	1509	8.15
38	B	1566	1502	6.89
39	B	1553	1490	9.89
40	B	1531	1469	10.42
41	B	1443	1384	25.75
42	B	1405	1348	1.07
43	B	1389	1333	42.96
44	B	1333	1279	0.02
45	B	1280	1228	3.77
46	B	1192	1144	2.61
47	B	1148	1102	28.02
48	B	1104	1059	118.50
49	B	1034	992	56.17
50	B	967	928	0.40
51	B	885	849	1.04
52	B	808	775	10.13
53	B	499	479	1.37
54	B	328	315	1.78
55	B	244	234	6.38
56	B	186	178	5.13
57	B	72	69	1.87

Unscaled Zero Point Vibrational Energy (zpe) 43105.9 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 41355.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/3-21G*

A	B	C
0.17182	0.03810	0.03642

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.110
C2	0.058	1.209	0.915
C3	-0.058	-1.209	0.915
C4	0.000	2.384	-0.061
C5	0.000	-2.384	-0.061
C6	-1.305	2.353	-0.873
C7	1.305	-2.353	-0.873
H8	-0.797	1.254	1.611
H9	0.985	1.235	1.511
H10	0.797	-1.254	1.611
H11	-0.985	-1.235	1.511
H12	0.861	2.306	-0.737
H13	0.091	3.323	0.501
H14	-0.861	-2.306	-0.737
H15	-0.091	-3.323	0.501
H16	-1.313	3.130	-1.647
H17	-1.398	1.371	-1.344
H18	-2.170	2.509	-0.217
H19	1.313	-3.130	-1.647
H20	1.398	-1.371	-1.344
H21	2.170	-2.509	-0.217

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4538	1.4538	2.3901	2.3901	2.8647	2.8647	2.1120	2.1111	2.1120	2.1111	2.6030	3.3466	2.6030	3.3466	3.8214	2.4389	3.3336	3.8214	2.4389	3.3336
C2	1.4538		2.4213	1.5286	3.7239	2.5228	4.1764	1.1032	1.1023	2.6643	2.7233	2.1391	2.1538	3.9913	4.5531	3.4827	2.6928	2.8175	5.1924	3.6817	4.4236
C3	1.4538	2.4213		3.7239	1.5286	4.1764	2.5228	2.6643	2.7233	1.1032	1.1023	3.9913	4.5531	2.1391	2.1538	5.1924	3.6817	4.4236	3.4827	2.6928	2.8175
C4	2.3901	1.5286	3.7239		4.7679	1.5370	4.9801	2.1695	2.1824	4.0826	4.0664	1.0969	1.0977	4.8159	5.7348	2.1891	2.1511	2.1797	5.8852	4.2068	5.3550
C5	2.3901	3.7239	1.5286	4.7679		4.9801	1.5370	4.0826	4.0664	2.1695	2.1824	4.8159	5.7348	1.0969	1.0977	5.8852	4.2068	5.3550	2.1891	2.1511	2.1797
C6	2.8647	2.5228	4.1764	1.5370	4.9801		5.3812	2.7634	3.4898	4.8580	4.3193	2.1701	2.1852	4.6823	5.9644	1.0958	1.0935	1.0976	6.1244	4.6253	6.0123
C7	2.8647	4.1764	2.5228	4.9801	1.5370	5.3812		4.8580	4.3193	2.7634	3.4898	4.6823	5.9644	2.1701	2.1852	6.1244	4.6253	6.0123	1.0958	1.0935	1.0976
H8	2.1120	1.1032	2.6643	2.1695	4.0826	2.7634	4.8580		1.7851	2.9719	2.4981	3.0601	2.5096	4.2652	4.7622	3.7939	3.0177	2.6082	5.8548	4.5210	5.1291
H9	2.1111	1.1023	2.7233	2.1824	4.0664	3.4898	4.3193	1.7851		2.4981	3.1594	2.4928	2.4859	4.5820	4.7902	4.3404	3.7215	3.8169	5.3963	3.8867	4.2899
H10	2.1120	2.6643	1.1032	4.0826	2.1695	4.8580	2.7634	2.9719	2.4981		1.7851	4.2652	4.7622	3.0601	2.5096	5.8548	4.5210	5.1291	3.7939	3.0177	2.6082
H11	2.1111	2.7233	1.1023	4.0664	2.1824	4.3193	3.4898	2.4981	3.1594	1.7851		4.5820	4.7902	2.4928	2.4859	5.3963	3.8867	4.2899	4.3404	3.7215	3.8169
H12	2.6030	2.1391	3.9913	1.0969	4.8159	2.1701	4.6823	3.0601	2.4928	4.2652	4.5820		1.7768	4.9229	5.8410	2.4959	2.5193	3.0821	5.5298	3.7651	5.0170
H13	3.3466	2.1538	4.5531	1.0977	5.7348	2.1852	5.9644	2.5096	2.4859	4.7622	4.7902	1.7768		5.8410	6.6475	2.5725	3.0709	2.5082	6.9089	5.2094	6.2327
H14	2.6030	3.9913	2.1391	4.8159	1.0969	4.6823	2.1701	4.2652	4.5820	3.0601	2.4928	4.9229	5.8410		1.7768	5.5298	3.7651	5.0170	2.4959	2.5193	3.0821
H15	3.3466	4.5531	2.1538	5.7348	1.0977	5.9644	2.1852	4.7622	4.7902	2.5096	2.4859	5.8410	6.6475	1.7768		6.9089	5.2094	6.2327	2.5725	3.0709	2.5082
H16	3.8214	3.4827	5.1924	2.1891	5.8852	1.0958	6.1244	3.7939	4.3404	5.8548	5.3963	2.4959	2.5725	5.5298	6.9089		1.7868	1.7789	6.7875	5.2624	6.7801
H17	2.4389	2.6928	3.6817	2.1511	4.2068	1.0935	4.6253	3.0177	3.7215	4.5210	3.8867	2.5193	3.0709	3.7651	5.2094	1.7868		1.7783	5.2624	3.9160	5.3905
H18	3.3336	2.8175	4.4236	2.1797	5.3550	1.0976	6.0123	2.6082	3.8169	5.1291	4.2899	3.0821	2.5082	5.0170	6.2327	1.7789	1.7783		6.7801	5.3905	6.6351
H19	3.8214	5.1924	3.4827	5.8852	2.1891	6.1244	1.0958	5.8548	5.3963	3.7939	4.3404	5.5298	6.9089	2.4959	2.5725	6.7875	5.2624	6.7801		1.7868	1.7789
H20	2.4389	3.6817	2.6928	4.2068	2.1511	4.6253	1.0935	4.5210	3.8867	3.0177	3.7215	3.7651	5.2094	2.5193	3.0709	5.2624	3.9160	5.3905	1.7868		1.7783
H21	3.3336	4.4236	2.8175	5.3550	2.1797	6.0123	1.0976	5.1291	4.2899	2.6082	3.8169	5.0170	6.2327	3.0821	2.5082	6.7801	5.3905	6.6351	1.7789	1.7783

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	106.498	O1	C2	H8	110.619
O1	C2	H9	110.607	O1	C3	C5	106.498
O1	C3	H10	110.619	O1	C3	H11	110.607
C2	O1	C3	112.758	C2	C4	C6	110.758
C2	C4	H12	107.992	C2	C4	H13	109.084
C3	C5	C7	110.758	C3	C5	H14	107.992
C3	C5	H15	109.084	C4	C2	H8	109.992
C4	C2	H9	111.064	C4	C6	H16	111.398
C4	C6	H17	108.550	C4	C6	H18	110.541
C5	C3	H10	109.992	C5	C3	H11	111.064
C5	C7	H19	111.398	C5	C7	H20	108.550
C5	C7	H21	110.541	C6	C4	H12	109.832
C6	C4	H13	110.970	C7	C5	H14	109.832
C7	C5	H15	110.970	H8	C2	H9	108.077
H10	C3	H11	108.077	H12	C4	H13	108.116
H14	C5	H15	108.116	H16	C6	H17	109.407
H16	C6	H18	108.392	H17	C6	H18	108.504
H19	C7	H20	109.407	H19	C7	H21	108.392
H20	C7	H21	108.504

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.488
2	C	-0.140
3	C	-0.140
4	C	-0.462
5	C	-0.462
6	C	-0.615
7	C	-0.615
8	H	0.191
9	H	0.195
10	H	0.191
11	H	0.195
12	H	0.228
13	H	0.208
14	H	0.228
15	H	0.208
16	H	0.204
17	H	0.236
18	H	0.199
19	H	0.204
20	H	0.236
21	H	0.199

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.261	1.261
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.469	0.523	0.000
y	0.523	-43.829	0.000
z	0.000	0.000	-44.913

Traceless
	x	y	z
x	-2.098	0.523	0.000
y	0.523	1.862	0.000
z	0.000	0.000	0.236

Polar
3z²-r²	0.473
x²-y²	-2.640
xy	0.523
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.998	-0.494	0.000
y	-0.494	11.211	0.000
z	0.000	0.000	9.115

<r²> (average value of r²) Å²

<r²>	336.953
(<r²>)^1/2	18.356

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: B3PW91/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: B3PW91/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)