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 B1B95/6-31G*

	hartrees
Energy at 0K	-312.107868
Energy at 298.15K	-312.123369
HF Energy	-312.107868
Nuclear repulsion energy	315.850222

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3000	41.84
2	A₁	3088	2931	49.53
3	A₁	3074	2918	15.18
4	A₁	2994	2843	90.92
5	A₁	1567	1487	0.57
6	A₁	1538	1460	6.86
7	A₁	1523	1446	0.11
8	A₁	1478	1404	0.72
9	A₁	1440	1367	1.79
10	A₁	1353	1285	2.81
11	A₁	1193	1133	3.26
12	A₁	1091	1036	8.20
13	A₁	1040	987	16.59
14	A₁	935	888	7.96
15	A₁	430	409	0.53
16	A₁	320	304	0.23
17	A₁	102	97	0.17
18	A₂	3151	2992	0.00
19	A₂	3126	2968	0.00
20	A₂	3020	2867	0.00
21	A₂	1529	1452	0.00
22	A₂	1330	1262	0.00
23	A₂	1281	1216	0.00
24	A₂	1192	1132	0.00
25	A₂	904	858	0.00
26	A₂	771	731	0.00
27	A₂	233	221	0.00
28	A₂	140	133	0.00
29	A₂	77	73	0.00
30	B₁	3152	2992	117.14
31	B₁	3126	2968	5.26
32	B₁	3017	2864	120.81
33	B₁	1529	1452	15.31
34	B₁	1332	1265	0.47
35	B₁	1289	1224	3.53
36	B₁	1216	1154	4.33
37	B₁	917	871	3.62
38	B₁	773	733	3.94
39	B₁	235	223	0.34
40	B₁	161	153	5.25
41	B₁	57	54	0.25
42	B₂	3160	3000	20.58
43	B₂	3087	2931	3.42
44	B₂	3074	2918	38.07
45	B₂	2983	2832	12.74
46	B₂	1547	1468	11.56
47	B₂	1536	1458	0.38
48	B₂	1522	1445	1.60
49	B₂	1439	1366	0.00
50	B₂	1430	1357	50.35
51	B₂	1338	1270	18.82
52	B₂	1210	1148	241.93
53	B₂	1142	1084	1.70
54	B₂	1077	1023	0.01
55	B₂	913	867	2.27
56	B₂	515	489	5.31
57	B₂	245	233	0.66

Unscaled Zero Point Vibrational Energy (zpe) 43051.9 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 40869.2 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 B1B95/6-31G*

A	B	C
0.45543	0.02678	0.02602

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.386
C2	0.000	1.170	-0.390
C3	0.000	-1.170	-0.390
C4	0.000	2.371	0.532
C5	0.000	-2.371	0.532
C6	0.000	3.687	-0.231
C7	0.000	-3.687	-0.231
H8	0.885	1.194	-1.047
H9	-0.885	1.194	-1.047
H10	-0.885	-1.194	-1.047
H11	0.885	-1.194	-1.047
H12	0.877	2.307	1.183
H13	-0.877	2.307	1.183
H14	-0.877	-2.307	1.183
H15	0.877	-2.307	1.183
H16	0.000	4.539	0.453
H17	-0.883	3.776	-0.871
H18	0.883	3.776	-0.871
H19	0.000	-4.539	0.453
H20	0.883	-3.776	-0.871
H21	-0.883	-3.776	-0.871

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		1.4043	1.4043	2.3754	2.3754	3.7380	3.7380	2.0647	2.0647	2.0647	2.0647	2.5937	2.5937	2.5937	2.5937	4.5392	4.0769	4.0769	4.5392	4.0769	4.0769
C2	1.4043		2.3403	1.5141	3.6592	2.5216	4.8595	1.1026	1.1026	2.6081	2.6081	2.1300	2.1300	3.9161	3.9161	3.4723	2.7934	2.7934	5.7707	5.0477	5.0477
C3	1.4043	2.3403		3.6592	1.5141	4.8595	2.5216	2.6081	2.6081	1.1026	1.1026	3.9161	3.9161	2.1300	2.1300	5.7707	5.0477	5.0477	3.4723	2.7934	2.7934
C4	2.3754	1.5141	3.6592		4.7417	1.5212	6.1055	2.1597	2.1597	3.9979	3.9979	1.0941	1.0941	4.8038	4.8038	2.1693	2.1734	2.1734	6.9100	6.3669	6.3669
C5	2.3754	3.6592	1.5141	4.7417		6.1055	1.5212	3.9979	3.9979	2.1597	2.1597	4.8038	4.8038	1.0941	1.0941	6.9100	6.3669	6.3669	2.1693	2.1734	2.1734
C6	3.7380	2.5216	4.8595	1.5212	6.1055		7.3735	2.7687	2.7687	5.0266	5.0266	2.1615	2.1615	6.2205	6.2205	1.0921	1.0940	1.0940	8.2538	7.5424	7.5424
C7	3.7380	4.8595	2.5216	6.1055	1.5212	7.3735		5.0266	5.0266	2.7687	2.7687	6.2205	6.2205	2.1615	2.1615	8.2538	7.5424	7.5424	1.0921	1.0940	1.0940
H8	2.0647	1.1026	2.6081	2.1597	3.9979	2.7687	5.0266		1.7700	2.9717	2.3871	2.4929	3.0529	4.5094	4.1508	3.7713	3.1348	2.5889	5.9909	4.9731	5.2779
H9	2.0647	1.1026	2.6081	2.1597	3.9979	2.7687	5.0266	1.7700		2.3871	2.9717	3.0529	2.4929	4.1508	4.5094	3.7713	2.5889	3.1348	5.9909	5.2779	4.9731
H10	2.0647	2.6081	1.1026	3.9979	2.1597	5.0266	2.7687	2.9717	2.3871		1.7700	4.5094	4.1508	2.4929	3.0529	5.9909	4.9731	5.2779	3.7713	3.1348	2.5889
H11	2.0647	2.6081	1.1026	3.9979	2.1597	5.0266	2.7687	2.3871	2.9717	1.7700		4.1508	4.5094	3.0529	2.4929	5.9909	5.2779	4.9731	3.7713	2.5889	3.1348
H12	2.5937	2.1300	3.9161	1.0941	4.8038	2.1615	6.2205	2.4929	3.0529	4.5094	4.1508		1.7544	4.9365	4.6142	2.5067	3.0782	2.5254	6.9403	6.4209	6.6577
H13	2.5937	2.1300	3.9161	1.0941	4.8038	2.1615	6.2205	3.0529	2.4929	4.1508	4.5094	1.7544		4.6142	4.9365	2.5067	2.5254	3.0782	6.9403	6.6577	6.4209
H14	2.5937	3.9161	2.1300	4.8038	1.0941	6.2205	2.1615	4.5094	4.1508	2.4929	3.0529	4.9365	4.6142		1.7544	6.9403	6.4209	6.6577	2.5067	3.0782	2.5254
H15	2.5937	3.9161	2.1300	4.8038	1.0941	6.2205	2.1615	4.1508	4.5094	3.0529	2.4929	4.6142	4.9365	1.7544		6.9403	6.6577	6.4209	2.5067	2.5254	3.0782
H16	4.5392	3.4723	5.7707	2.1693	6.9100	1.0921	8.2538	3.7713	3.7713	5.9909	5.9909	2.5067	2.5067	6.9403	6.9403		1.7639	1.7639	9.0774	8.4659	8.4659
H17	4.0769	2.7934	5.0477	2.1734	6.3669	1.0940	7.5424	3.1348	2.5889	4.9731	5.2779	3.0782	2.5254	6.4209	6.6577	1.7639		1.7654	8.4659	7.7565	7.5529
H18	4.0769	2.7934	5.0477	2.1734	6.3669	1.0940	7.5424	2.5889	3.1348	5.2779	4.9731	2.5254	3.0782	6.6577	6.4209	1.7639	1.7654		8.4659	7.5529	7.7565
H19	4.5392	5.7707	3.4723	6.9100	2.1693	8.2538	1.0921	5.9909	5.9909	3.7713	3.7713	6.9403	6.9403	2.5067	2.5067	9.0774	8.4659	8.4659		1.7639	1.7639
H20	4.0769	5.0477	2.7934	6.3669	2.1734	7.5424	1.0940	4.9731	5.2779	3.1348	2.5889	6.4209	6.6577	3.0782	2.5254	8.4659	7.7565	7.5529	1.7639		1.7654
H21	4.0769	5.0477	2.7934	6.3669	2.1734	7.5424	1.0940	5.2779	4.9731	2.5889	3.1348	6.6577	6.4209	2.5254	3.0782	8.4659	7.5529	7.7565	1.7639	1.7654

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	108.903	O1	C2	H8	110.317
O1	C2	H9	110.317	O1	C3	C5	108.903
O1	C3	H10	110.317	O1	C3	H11	110.317
C2	O1	C3	112.870	C2	C4	C6	112.354
C2	C4	H12	108.430	C2	C4	H13	108.430
C3	C5	C7	112.354	C3	C5	H14	108.430
C3	C5	H15	108.430	C4	C2	H8	110.261
C4	C2	H9	110.261	C4	C6	H16	111.153
C4	C6	H17	111.373	C4	C6	H18	111.373
C5	C3	H10	110.261	C5	C3	H11	110.261
C5	C7	H19	111.153	C5	C7	H20	111.373
C5	C7	H21	111.373	C6	C4	H12	110.416
C6	C4	H13	110.416	C7	C5	H14	110.416
C7	C5	H15	110.416	H8	C2	H9	106.774
H10	C3	H11	106.774	H12	C4	H13	106.596
H14	C5	H15	106.596	H16	C6	H17	107.582
H16	C6	H18	107.582	H17	C6	H18	107.582
H19	C7	H20	107.582	H19	C7	H21	107.582
H20	C7	H21	107.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.488
2	C	-0.028
3	C	-0.028
4	C	-0.318
5	C	-0.318
6	C	-0.501
7	C	-0.501
8	H	0.130
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.169
13	H	0.169
14	H	0.169
15	H	0.169
16	H	0.169
17	H	0.161
18	H	0.161
19	H	0.169
20	H	0.161
21	H	0.161

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	-0.905	0.905
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.435	0.000	0.000
y	0.000	-42.979	0.000
z	0.000	0.000	-46.498

Traceless
	x	y	z
x	-0.697	0.000	0.000
y	0.000	2.987	0.000
z	0.000	0.000	-2.290

Polar
3z²-r²	-4.581
x²-y²	-2.456
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	9.020	0.000	0.000
y	0.000	12.639	0.000
z	0.000	0.000	9.236

<r²> (average value of r²) Å²

<r²>	430.127
(<r²>)^1/2	20.740

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-312.108812
Energy at 298.15K	-312.124536
HF Energy	-312.108812
Nuclear repulsion energy	326.870863

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3015	4.73
2	A	3153	2993	56.69
3	A	3122	2964	10.94
4	A	3081	2925	2.91
5	A	3079	2922	8.07
6	A	3029	2875	7.99
7	A	2997	2845	95.50
8	A	1562	1482	1.62
9	A	1540	1462	4.24
10	A	1524	1447	7.57
11	A	1508	1431	1.09
12	A	1470	1395	3.38
13	A	1436	1363	2.21
14	A	1394	1323	0.44
15	A	1330	1263	3.23
16	A	1282	1217	0.17
17	A	1197	1136	8.57
18	A	1160	1102	11.17
19	A	1108	1052	6.31
20	A	974	925	6.12
21	A	931	884	7.22
22	A	921	875	0.05
23	A	759	720	0.19
24	A	483	458	0.09
25	A	334	317	0.36
26	A	270	257	0.68
27	A	168	159	0.04
28	A	112	106	0.01
29	A	47	45	0.00
30	B	3176	3015	48.69
31	B	3153	2993	28.04
32	B	3122	2964	27.75
33	B	3081	2925	70.08
34	B	3078	2922	45.19
35	B	3025	2872	110.13
36	B	2987	2835	14.64
37	B	1540	1462	0.05
38	B	1537	1459	15.54
39	B	1523	1446	7.62
40	B	1507	1431	4.08
41	B	1437	1364	13.96
42	B	1416	1344	41.57
43	B	1388	1317	26.12
44	B	1321	1254	3.21
45	B	1292	1227	6.88
46	B	1211	1150	153.56
47	B	1195	1134	34.16
48	B	1125	1068	15.43
49	B	1044	991	29.49
50	B	944	896	1.31
51	B	902	856	0.42
52	B	792	752	3.65
53	B	501	475	1.09
54	B	321	304	0.57
55	B	220	209	2.35
56	B	171	162	4.34
57	B	79	75	1.38

Unscaled Zero Point Vibrational Energy (zpe) 43115.4 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 40929.4 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 B1B95/6-31G*

A	B	C
0.17830	0.03790	0.03595

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.120
C2	0.021	1.172	0.895
C3	-0.021	-1.172	0.895
C4	0.000	2.370	-0.032
C5	0.000	-2.370	-0.032
C6	-1.254	2.424	-0.891
C7	1.254	-2.424	-0.891
H8	-0.852	1.196	1.569
H9	0.921	1.190	1.531
H10	0.852	-1.196	1.569
H11	-0.921	-1.190	1.531
H12	0.889	2.329	-0.669
H13	0.088	3.277	0.576
H14	-0.889	-2.329	-0.669
H15	-0.088	-3.277	0.576
H16	-1.233	3.276	-1.574
H17	-1.348	1.512	-1.482
H18	-2.151	2.515	-0.270
H19	1.233	-3.276	-1.574
H20	1.348	-1.512	-1.482
H21	2.151	-2.515	-0.270

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		1.4055	1.4055	2.3751	2.3751	2.9104	2.9104	2.0625	2.0625	2.0625	2.0625	2.6148	3.3098	2.6148	3.3098	3.8889	2.5826	3.3323	3.8889	2.5826	3.3323
C2	1.4055		2.3446	1.5151	3.6617	2.5267	4.2002	1.1027	1.1014	2.5981	2.6210	2.1302	2.1300	3.9413	4.4619	3.4781	2.7646	2.8075	5.2300	3.8230	4.4146
C3	1.4055	2.3446		3.6617	1.5151	4.2002	2.5267	2.5981	2.6210	1.1027	1.1014	3.9413	4.4619	2.1302	2.1300	5.2300	3.8230	4.4146	3.4781	2.7646	2.8075
C4	2.3751	1.5151	3.6617		4.7406	1.5211	5.0296	2.1599	2.1640	4.0005	3.9954	1.0946	1.0951	4.8250	5.6806	2.1723	2.1583	2.1692	5.9819	4.3580	5.3431
C5	2.3751	3.6617	1.5151	4.7406		5.0296	1.5211	4.0005	3.9954	2.1599	2.1640	4.8250	5.6806	1.0946	1.0951	5.9819	4.3580	5.3431	2.1723	2.1583	2.1692
C6	2.9104	2.5267	4.2002	1.5211	5.0296		5.4587	2.7781	3.4810	4.8566	4.3628	2.1570	2.1632	4.7724	6.0013	1.0926	1.0913	1.0943	6.2568	4.7554	6.0312
C7	2.9104	4.2002	2.5267	5.0296	1.5211	5.4587		4.8566	4.3628	2.7781	3.4810	4.7724	6.0013	2.1570	2.1632	6.2568	4.7554	6.0312	1.0926	1.0913	1.0943
H8	2.0625	1.1027	2.5981	2.1599	4.0005	2.7781	4.8566		1.7728	2.9363	2.3870	3.0529	2.4896	4.1752	4.6450	3.7879	3.1068	2.6096	5.8498	4.6343	5.1155
H9	2.0625	1.1014	2.6210	2.1640	3.9954	3.4810	4.3628	1.7728		2.3870	3.0088	2.4773	2.4417	4.5273	4.6776	4.3163	3.7854	3.7996	5.4482	4.0692	4.2991
H10	2.0625	2.5981	1.1027	4.0005	2.1599	4.8566	2.7781	2.9363	2.3870		1.7728	4.1752	4.6450	3.0529	2.4896	5.8498	4.6343	5.1155	3.7879	3.1068	2.6096
H11	2.0625	2.6210	1.1014	3.9954	2.1640	4.3628	3.4810	2.3870	3.0088	1.7728		4.5273	4.6776	2.4773	2.4417	5.4482	4.0692	4.2991	4.3163	3.7854	3.7996
H12	2.6148	2.1302	3.9413	1.0946	4.8250	2.1570	4.7724	3.0529	2.4773	4.1752	4.5273		1.7580	4.9861	5.8252	2.4938	2.5171	3.0720	5.6885	3.9528	5.0215
H13	3.3098	2.1300	4.4619	1.0951	5.6806	2.1632	6.0013	2.4896	2.4417	4.6450	4.6776	1.7580		5.8252	6.5564	2.5230	3.0682	2.5119	6.9915	5.3626	6.2065
H14	2.6148	3.9413	2.1302	4.8250	1.0946	4.7724	2.1570	4.1752	4.5273	3.0529	2.4773	4.9861	5.8252		1.7580	5.6885	3.9528	5.0215	2.4938	2.5171	3.0720
H15	3.3098	4.4619	2.1300	5.6806	1.0951	6.0013	2.1632	4.6450	4.6776	2.4896	2.4417	5.8252	6.5564	1.7580		6.9915	5.3626	6.2065	2.5230	3.0682	2.5119
H16	3.8889	3.4781	5.2300	2.1723	5.9819	1.0926	6.2568	3.7879	4.3163	5.8498	5.4482	2.4938	2.5230	5.6885	6.9915		1.7708	1.7672	7.0013	5.4403	6.8329
H17	2.5826	2.7646	3.8230	2.1583	4.3580	1.0913	4.7554	3.1068	3.7854	4.6343	4.0692	2.5171	3.0682	3.9528	5.3626	1.7708		1.7661	5.4403	4.0513	5.4707
H18	3.3323	2.8075	4.4146	2.1692	5.3431	1.0943	6.0312	2.6096	3.7996	5.1155	4.2991	3.0720	2.5119	5.0215	6.2065	1.7672	1.7661		6.8329	5.4707	6.6188
H19	3.8889	5.2300	3.4781	5.9819	2.1723	6.2568	1.0926	5.8498	5.4482	3.7879	4.3163	5.6885	6.9915	2.4938	2.5230	7.0013	5.4403	6.8329		1.7708	1.7672
H20	2.5826	3.8230	2.7646	4.3580	2.1583	4.7554	1.0913	4.6343	4.0692	3.1068	3.7854	3.9528	5.3626	2.5171	3.0682	5.4403	4.0513	5.4707	1.7708		1.7661
H21	3.3323	4.4146	2.8075	5.3431	2.1692	6.0312	1.0943	5.1155	4.2991	2.6096	3.7996	5.0215	6.2065	3.0720	2.5119	6.8329	5.4707	6.6188	1.7672	1.7661

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	108.770	O1	C2	H8	110.045
O1	C2	H9	110.127	O1	C3	C5	108.770
O1	C3	H10	110.045	O1	C3	H11	110.127
C2	O1	C3	113.039	C2	C4	C6	112.649
C2	C4	H12	108.353	C2	C4	H13	108.305
C3	C5	C7	112.649	C3	C5	H14	108.353
C3	C5	H15	108.305	C4	C2	H8	110.200
C4	C2	H9	110.603	C4	C6	H16	111.370
C4	C6	H17	110.332	C4	C6	H18	111.025
C5	C3	H10	110.200	C5	C3	H11	110.603
C5	C7	H19	111.370	C5	C7	H20	110.332
C5	C7	H21	111.025	C6	C4	H12	110.032
C6	C4	H13	110.491	C7	C5	H14	110.032
C7	C5	H15	110.491	H8	C2	H9	107.090
H10	C3	H11	107.090	H12	C4	H13	106.809
H14	C5	H15	106.809	H16	C6	H17	108.358
H16	C6	H18	107.815	H17	C6	H18	107.813
H19	C7	H20	108.358	H19	C7	H21	107.815
H20	C7	H21	107.813

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.479
2	C	-0.037
3	C	-0.037
4	C	-0.320
5	C	-0.320
6	C	-0.490
7	C	-0.490
8	H	0.131
9	H	0.136
10	H	0.131
11	H	0.136
12	H	0.168
13	H	0.155
14	H	0.168
15	H	0.155
16	H	0.159
17	H	0.184
18	H	0.154
19	H	0.159
20	H	0.184
21	H	0.154

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	0.958	0.958
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.251	0.348	0.000
y	0.348	-43.403	0.000
z	0.000	0.000	-45.150

Traceless
	x	y	z
x	-1.975	0.348	0.000
y	0.348	2.298	0.000
z	0.000	0.000	-0.323

Polar
3z²-r²	-0.647
x²-y²	-2.848
xy	0.348
xz	0.000
yz	0.000

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

	x	y	z
x	9.466	-0.494	0.000
y	-0.494	11.538	0.000
z	0.000	0.000	9.591

<r²> (average value of r²) Å²

<r²>	338.672
(<r²>)^1/2	18.403

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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