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 HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-311.998258
Energy at 298.15K	-312.013821
HF Energy	-311.998258
Nuclear repulsion energy	315.698394

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	3002	53.11
2	A₁	3061	2937	59.24
3	A₁	3047	2924	20.17
4	A₁	2975	2855	102.37
5	A₁	1548	1486	3.85
6	A₁	1522	1461	9.66
7	A₁	1506	1445	0.34
8	A₁	1472	1412	0.12
9	A₁	1426	1368	3.01
10	A₁	1348	1294	2.42
11	A₁	1190	1142	2.75
12	A₁	1086	1042	8.96
13	A₁	1031	989	18.76
14	A₁	934	896	8.59
15	A₁	439	421	0.51
16	A₁	323	310	0.27
17	A₁	105	101	0.12
18	A₂	3120	2994	0.00
19	A₂	3093	2968	0.00
20	A₂	2997	2875	0.00
21	A₂	1516	1455	0.00
22	A₂	1331	1277	0.00
23	A₂	1281	1229	0.00
24	A₂	1187	1139	0.00
25	A₂	902	866	0.00
26	A₂	768	737	0.00
27	A₂	234	225	0.00
28	A₂	140	135	0.00
29	A₂	75	72	0.00
30	B₁	3120	2994	148.57
31	B₁	3093	2968	4.58
32	B₁	2994	2873	124.38
33	B₁	1516	1455	20.05
34	B₁	1335	1281	1.36
35	B₁	1290	1238	3.97
36	B₁	1209	1160	4.49
37	B₁	917	879	4.03
38	B₁	771	740	4.10
39	B₁	238	228	0.31
40	B₁	161	155	5.27
41	B₁	58	56	0.22
42	B₂	3128	3001	25.05
43	B₂	3060	2936	4.18
44	B₂	3047	2924	44.10
45	B₂	2963	2843	13.69
46	B₂	1530	1469	12.58
47	B₂	1519	1458	0.80
48	B₂	1504	1443	1.56
49	B₂	1426	1368	0.67
50	B₂	1423	1365	48.44
51	B₂	1335	1281	6.57
52	B₂	1189	1141	251.91
53	B₂	1139	1093	3.75
54	B₂	1073	1029	0.17
55	B₂	910	874	2.22
56	B₂	520	499	5.77
57	B₂	252	242	0.75

Unscaled Zero Point Vibrational Energy (zpe) 42752.4 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 41025.2 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 HSEh1PBE/6-311G*

A	B	C
0.45597	0.02674	0.02599

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.386
C2	0.000	1.172	-0.390
C3	0.000	-1.172	-0.390
C4	0.000	2.372	0.531
C5	0.000	-2.372	0.531
C6	0.000	3.689	-0.230
C7	0.000	-3.689	-0.230
H8	0.886	1.193	-1.047
H9	-0.886	1.193	-1.047
H10	-0.886	-1.193	-1.047
H11	0.886	-1.193	-1.047
H12	0.877	2.306	1.184
H13	-0.877	2.306	1.184
H14	-0.877	-2.306	1.184
H15	0.877	-2.306	1.184
H16	0.000	4.542	0.453
H17	-0.882	3.784	-0.871
H18	0.882	3.784	-0.871
H19	0.000	-4.542	0.453
H20	0.882	-3.784	-0.871
H21	-0.882	-3.784	-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		1.4056	1.4056	2.3767	2.3767	3.7402	3.7402	2.0644	2.0644	2.0644	2.0644	2.5932	2.5932	2.5932	2.5932	4.5425	4.0834	4.0834	4.5425	4.0834	4.0834
C2	1.4056		2.3440	1.5128	3.6620	2.5221	4.8637	1.1033	1.1033	2.6098	2.6098	2.1289	2.1289	3.9172	3.9172	3.4738	2.7983	2.7983	5.7759	5.0565	5.0565
C3	1.4056	2.3440		3.6620	1.5128	4.8637	2.5221	2.6098	2.6098	1.1033	1.1033	3.9172	3.9172	2.1289	2.1289	5.7759	5.0565	5.0565	3.4738	2.7983	2.7983
C4	2.3767	1.5128	3.6620		4.7445	1.5209	6.1089	2.1598	2.1598	3.9984	3.9984	1.0952	1.0952	4.8047	4.8047	2.1712	2.1762	2.1762	6.9147	6.3749	6.3749
C5	2.3767	3.6620	1.5128	4.7445		6.1089	1.5209	3.9984	3.9984	2.1598	2.1598	4.8047	4.8047	1.0952	1.0952	6.9147	6.3749	6.3749	2.1712	2.1762	2.1762
C6	3.7402	2.5221	4.8637	1.5209	6.1089		7.3781	2.7716	2.7716	5.0288	5.0288	2.1632	2.1632	6.2220	6.2220	1.0927	1.0946	1.0946	8.2594	7.5519	7.5519
C7	3.7402	4.8637	2.5221	6.1089	1.5209	7.3781		5.0288	5.0288	2.7716	2.7716	6.2220	6.2220	2.1632	2.1632	8.2594	7.5519	7.5519	1.0927	1.0946	1.0946
H8	2.0644	1.1033	2.6098	2.1598	3.9984	2.7716	5.0288		1.7724	2.9726	2.3864	2.4929	3.0533	4.5090	4.1500	3.7748	3.1415	2.5964	5.9939	4.9800	5.2847
H9	2.0644	1.1033	2.6098	2.1598	3.9984	2.7716	5.0288	1.7724		2.3864	2.9726	3.0533	2.4929	4.1500	4.5090	3.7748	2.5964	3.1415	5.9939	5.2847	4.9800
H10	2.0644	2.6098	1.1033	3.9984	2.1598	5.0288	2.7716	2.9726	2.3864		1.7724	4.5090	4.1500	2.4929	3.0533	5.9939	4.9800	5.2847	3.7748	3.1415	2.5964
H11	2.0644	2.6098	1.1033	3.9984	2.1598	5.0288	2.7716	2.3864	2.9726	1.7724		4.1500	4.5090	3.0533	2.4929	5.9939	5.2847	4.9800	3.7748	2.5964	3.1415
H12	2.5932	2.1289	3.9172	1.0952	4.8047	2.1632	6.2220	2.4929	3.0533	4.5090	4.1500		1.7539	4.9350	4.6128	2.5102	3.0820	2.5305	6.9429	6.4273	6.6637
H13	2.5932	2.1289	3.9172	1.0952	4.8047	2.1632	6.2220	3.0533	2.4929	4.1500	4.5090	1.7539		4.6128	4.9350	2.5102	2.5305	3.0820	6.9429	6.6637	6.4273
H14	2.5932	3.9172	2.1289	4.8047	1.0952	6.2220	2.1632	4.5090	4.1500	2.4929	3.0533	4.9350	4.6128		1.7539	6.9429	6.4273	6.6637	2.5102	3.0820	2.5305
H15	2.5932	3.9172	2.1289	4.8047	1.0952	6.2220	2.1632	4.1500	4.5090	3.0533	2.4929	4.6128	4.9350	1.7539		6.9429	6.6637	6.4273	2.5102	2.5305	3.0820
H16	4.5425	3.4738	5.7759	2.1712	6.9147	1.0927	8.2594	3.7748	3.7748	5.9939	5.9939	2.5102	2.5102	6.9429	6.9429		1.7624	1.7624	9.0840	8.4763	8.4763
H17	4.0834	2.7983	5.0565	2.1762	6.3749	1.0946	7.5519	3.1415	2.5964	4.9800	5.2847	3.0820	2.5305	6.4273	6.6637	1.7624		1.7648	8.4763	7.7703	7.5673
H18	4.0834	2.7983	5.0565	2.1762	6.3749	1.0946	7.5519	2.5964	3.1415	5.2847	4.9800	2.5305	3.0820	6.6637	6.4273	1.7624	1.7648		8.4763	7.5673	7.7703
H19	4.5425	5.7759	3.4738	6.9147	2.1712	8.2594	1.0927	5.9939	5.9939	3.7748	3.7748	6.9429	6.9429	2.5102	2.5102	9.0840	8.4763	8.4763		1.7624	1.7624
H20	4.0834	5.0565	2.7983	6.3749	2.1762	7.5519	1.0946	4.9800	5.2847	3.1415	2.5964	6.4273	6.6637	3.0820	2.5305	8.4763	7.7703	7.5673	1.7624		1.7648
H21	4.0834	5.0565	2.7983	6.3749	2.1762	7.5519	1.0946	5.2847	4.9800	2.5964	3.1415	6.6637	6.4273	2.5305	3.0820	8.4763	7.5673	7.7703	1.7624	1.7648

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	108.997	O1	C2	H8	110.162
O1	C2	H9	110.162	O1	C3	C5	108.997
O1	C3	H10	110.162	O1	C3	H11	110.162
C2	O1	C3	112.989	C2	C4	C6	112.477
C2	C4	H12	108.366	C2	C4	H13	108.366
C3	C5	C7	112.477	C3	C5	H14	108.366
C3	C5	H15	108.366	C4	C2	H8	110.314
C4	C2	H9	110.314	C4	C6	H16	111.290
C4	C6	H17	111.574	C4	C6	H18	111.574
C5	C3	H10	110.314	C5	C3	H11	110.314
C5	C7	H19	111.290	C5	C7	H20	111.574
C5	C7	H21	111.574	C6	C4	H12	110.506
C6	C4	H13	110.506	C7	C5	H14	110.506
C7	C5	H15	110.506	H8	C2	H9	106.879
H10	C3	H11	106.879	H12	C4	H13	106.399
H14	C5	H15	106.399	H16	C6	H17	107.364
H16	C6	H18	107.364	H17	C6	H18	107.442
H19	C7	H20	107.364	H19	C7	H21	107.364
H20	C7	H21	107.442

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.332
2	C	-0.195
3	C	-0.195
4	C	-0.471
5	C	-0.471
6	C	-0.671
7	C	-0.671
8	H	0.189
9	H	0.189
10	H	0.189
11	H	0.189
12	H	0.226
13	H	0.226
14	H	0.226
15	H	0.226
16	H	0.231
17	H	0.221
18	H	0.221
19	H	0.231
20	H	0.221
21	H	0.221

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	-0.915	0.915
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.102	0.000	0.000
y	0.000	-44.221	0.000
z	0.000	0.000	-47.575

Traceless
	x	y	z
x	-0.205	0.000	0.000
y	0.000	2.618	0.000
z	0.000	0.000	-2.413

Polar
3z²-r²	-4.827
x²-y²	-1.882
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	9.572	0.000	0.000
y	0.000	13.543	0.000
z	0.000	0.000	10.036

<r²> (average value of r²) Å²

<r²>	431.330
(<r²>)^1/2	20.768

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-311.999288
Energy at 298.15K	-312.015060
HF Energy	-311.999288
Nuclear repulsion energy	326.225581

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3018	8.88
2	A	3120	2994	68.70
3	A	3089	2965	12.60
4	A	3054	2930	2.98
5	A	3051	2928	9.12
6	A	3004	2883	11.37
7	A	2976	2856	106.18
8	A	1544	1482	5.16
9	A	1525	1463	5.45
10	A	1510	1449	7.61
11	A	1489	1429	0.93
12	A	1463	1404	2.06
13	A	1423	1365	3.22
14	A	1386	1330	0.01
15	A	1329	1276	3.72
16	A	1284	1233	0.23
17	A	1192	1144	7.22
18	A	1156	1109	11.25
19	A	1104	1060	8.34
20	A	970	931	7.94
21	A	929	892	7.41
22	A	917	880	0.01
23	A	757	726	0.17
24	A	487	467	0.13
25	A	337	323	0.30
26	A	272	261	0.50
27	A	168	161	0.05
28	A	114	109	0.02
29	A	46	44	0.00
30	B	3144	3017	60.10
31	B	3120	2994	36.50
32	B	3089	2965	33.62
33	B	3053	2930	80.85
34	B	3051	2928	59.62
35	B	3001	2880	111.19
36	B	2964	2844	16.33
37	B	1524	1463	1.25
38	B	1523	1461	15.00
39	B	1509	1448	13.38
40	B	1489	1429	6.99
41	B	1424	1366	19.08
42	B	1410	1353	34.49
43	B	1382	1326	11.10
44	B	1320	1267	4.16
45	B	1294	1241	6.99
46	B	1197	1149	88.09
47	B	1184	1136	106.03
48	B	1122	1076	16.12
49	B	1040	998	36.23
50	B	942	904	1.20
51	B	897	860	0.50
52	B	790	758	2.79
53	B	504	484	1.53
54	B	327	314	0.45
55	B	223	214	2.54
56	B	171	165	4.33
57	B	78	75	1.33

Unscaled Zero Point Vibrational Energy (zpe) 42804.1 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 41074.8 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 HSEh1PBE/6-311G*

A	B	C
0.17994	0.03743	0.03562

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.112
C2	0.025	1.173	0.887
C3	-0.025	-1.173	0.887
C4	0.000	2.375	-0.033
C5	0.000	-2.375	-0.033
C6	-1.261	2.452	-0.879
C7	1.261	-2.452	-0.879
H8	-0.845	1.194	1.567
H9	0.929	1.188	1.518
H10	0.845	-1.194	1.567
H11	-0.929	-1.188	1.518
H12	0.885	2.335	-0.678
H13	0.103	3.278	0.581
H14	-0.885	-2.335	-0.678
H15	-0.103	-3.278	0.581
H16	-1.243	3.319	-1.545
H17	-1.370	1.556	-1.493
H18	-2.155	2.535	-0.252
H19	1.243	-3.319	-1.545
H20	1.370	-1.556	-1.493
H21	2.155	-2.535	-0.252

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		1.4064	1.4064	2.3798	2.3798	2.9304	2.9304	2.0625	2.0612	2.0625	2.0612	2.6189	3.3128	2.6189	3.3128	3.9127	2.6218	3.3469	3.9127	2.6218	3.3469
C2	1.4064		2.3470	1.5139	3.6660	2.5320	4.2182	1.1037	1.1020	2.5954	2.6232	2.1305	2.1281	3.9477	4.4633	3.4828	2.7852	2.8111	5.2519	3.8630	4.4254
C3	1.4064	2.3470		3.6660	1.5139	4.2182	2.5320	2.5954	2.6232	1.1037	1.1020	3.9477	4.4633	2.1305	2.1281	5.2519	3.8630	4.4254	3.4828	2.7852	2.8111
C4	2.3798	1.5139	3.6660		4.7508	1.5211	5.0610	2.1604	2.1624	4.0012	3.9953	1.0958	1.0963	4.8358	5.6873	2.1736	2.1635	2.1718	6.0217	4.4119	5.3668
C5	2.3798	3.6660	1.5139	4.7508		5.0610	1.5211	4.0012	3.9953	2.1604	2.1624	4.8358	5.6873	1.0958	1.0963	6.0217	4.4119	5.3668	2.1736	2.1635	2.1718
C6	2.9304	2.5320	4.2182	1.5211	5.0610		5.5151	2.7820	3.4843	4.8694	4.3710	2.1585	2.1626	4.8060	6.0256	1.0932	1.0916	1.0951	6.3265	4.8337	6.0775
C7	2.9304	4.2182	2.5320	5.0610	1.5211	5.5151		4.8694	4.3710	2.7820	3.4843	4.8060	6.0256	2.1585	2.1626	6.3265	4.8337	6.0775	1.0932	1.0916	1.0951
H8	2.0625	1.1037	2.5954	2.1604	4.0012	2.7820	4.8694		1.7742	2.9248	2.3836	3.0547	2.4923	4.1823	4.6384	3.7893	3.1254	2.6117	5.8659	4.6719	5.1193
H9	2.0612	1.1020	2.6232	2.1624	3.9953	3.4843	4.3710	1.7742		2.3836	3.0157	2.4777	2.4343	4.5298	4.6779	4.3175	3.8056	3.8017	5.4582	4.0972	4.3004
H10	2.0625	2.5954	1.1037	4.0012	2.1604	4.8694	2.7820	2.9248	2.3836		1.7742	4.1823	4.6384	3.0547	2.4923	5.8659	4.6719	5.1193	3.7893	3.1254	2.6117
H11	2.0612	2.6232	1.1020	3.9953	2.1624	4.3710	3.4843	2.3836	3.0157	1.7742		4.5298	4.6779	2.4777	2.4343	5.4582	4.0972	4.3004	4.3175	3.8056	3.8017
H12	2.6189	2.1305	3.9477	1.0958	4.8358	2.1585	4.8060	3.0547	2.4777	4.1823	4.5298		1.7568	4.9935	5.8363	2.4997	2.5205	3.0756	5.7312	4.0047	5.0508
H13	3.3128	2.1281	4.4633	1.0963	5.6873	2.1626	6.0256	2.4923	2.4343	4.6384	4.6779	1.7568		5.8363	6.5587	2.5174	3.0720	2.5186	7.0243	5.4104	6.2203
H14	2.6189	3.9477	2.1305	4.8358	1.0958	4.8060	2.1585	4.1823	4.5298	3.0547	2.4777	4.9935	5.8363		1.7568	5.7312	4.0047	5.0508	2.4997	2.5205	3.0756
H15	3.3128	4.4633	2.1281	5.6873	1.0963	6.0256	2.1626	4.6384	4.6779	2.4923	2.4343	5.8363	6.5587	1.7568		7.0243	5.4104	6.2203	2.5174	3.0720	2.5186
H16	3.9127	3.4828	5.2519	2.1736	6.0217	1.0932	6.3265	3.7893	4.3175	5.8659	5.4582	2.4997	2.5174	5.7312	7.0243		1.7684	1.7660	7.0887	5.5315	6.8914
H17	2.6218	2.7852	3.8630	2.1635	4.4119	1.0916	4.8337	3.1254	3.8056	4.6719	4.0972	2.5205	3.0720	4.0047	5.4104	1.7684		1.7652	5.5315	4.1460	5.5407
H18	3.3469	2.8111	4.4254	2.1718	5.3668	1.0951	6.0775	2.6117	3.8017	5.1193	4.3004	3.0756	2.5186	5.0508	6.2203	1.7660	1.7652		6.8914	5.5407	6.6541
H19	3.9127	5.2519	3.4828	6.0217	2.1736	6.3265	1.0932	5.8659	5.4582	3.7893	4.3175	5.7312	7.0243	2.4997	2.5174	7.0887	5.5315	6.8914		1.7684	1.7660
H20	2.6218	3.8630	2.7852	4.4119	2.1635	4.8337	1.0916	4.6719	4.0972	3.1254	3.8056	4.0047	5.4104	2.5205	3.0720	5.5315	4.1460	5.5407	1.7684		1.7652
H21	3.3469	4.4254	2.8111	5.3668	2.1718	6.0775	1.0951	5.1193	4.3004	2.6117	3.8017	5.0508	6.2203	3.0756	2.5186	6.8914	5.5407	6.6541	1.7660	1.7652

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	109.103	O1	C2	H8	109.926
O1	C2	H9	109.927	O1	C3	C5	109.103
O1	C3	H10	109.926	O1	C3	H11	109.927
C2	O1	C3	113.110	C2	C4	C6	113.075
C2	C4	H12	108.380	C2	C4	H13	108.163
C3	C5	C7	113.075	C3	C5	H14	108.380
C3	C5	H15	108.163	C4	C2	H8	110.258
C4	C2	H9	110.515	C4	C6	H16	111.436
C4	C6	H17	110.725	C4	C6	H18	111.178
C5	C3	H10	110.258	C5	C3	H11	110.515
C5	C7	H19	111.436	C5	C7	H20	110.725
C5	C7	H21	111.178	C6	C4	H12	110.077
C6	C4	H13	110.374	C7	C5	H14	110.077
C7	C5	H15	110.374	H8	C2	H9	107.095
H10	C3	H11	107.095	H12	C4	H13	106.533
H14	C5	H15	106.533	H16	C6	H17	108.075
H16	C6	H18	107.610	H17	C6	H18	107.655
H19	C7	H20	108.075	H19	C7	H21	107.610
H20	C7	H21	107.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.332
2	C	-0.212
3	C	-0.212
4	C	-0.468
5	C	-0.468
6	C	-0.661
7	C	-0.661
8	H	0.190
9	H	0.200
10	H	0.190
11	H	0.200
12	H	0.226
13	H	0.216
14	H	0.226
15	H	0.216
16	H	0.222
17	H	0.240
18	H	0.214
19	H	0.222
20	H	0.240
21	H	0.214

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	1.013	1.013
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.202	0.399	0.000
y	0.399	-44.231	0.000
z	0.000	0.000	-46.134

Traceless
	x	y	z
x	-2.020	0.399	0.000
y	0.399	2.438	0.000
z	0.000	0.000	-0.418

Polar
3z²-r²	-0.835
x²-y²	-2.972
xy	0.399
xz	0.000
yz	0.000

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

	x	y	z
x	10.216	-0.488	0.000
y	-0.488	12.280	0.000
z	0.000	0.000	10.363

<r²> (average value of r²) Å²

<r²>	342.094
(<r²>)^1/2	18.496

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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