CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.943571
Energy at 298.15K
HF Energy	-235.943571
Nuclear repulsion energy	225.615359

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3009	58.60
2	A'	3101	3000	1.66
3	A'	3084	2984	12.45
4	A'	3084	2984	33.59
5	A'	3021	2923	40.59
6	A'	3011	2913	49.85
7	A'	3010	2912	29.25
8	A'	2999	2902	5.13
9	A'	1727	1671	1.13
10	A'	1510	1461	5.61
11	A'	1494	1445	1.29
12	A'	1492	1444	9.79
13	A'	1480	1432	1.53
14	A'	1414	1368	1.49
15	A'	1413	1367	3.22
16	A'	1397	1351	0.11
17	A'	1349	1306	1.30
18	A'	1342	1298	1.45
19	A'	1281	1240	8.78
20	A'	1159	1121	1.09
21	A'	1086	1051	0.61
22	A'	1081	1046	9.04
23	A'	1036	1002	0.81
24	A'	924	894	3.35
25	A'	902	872	3.13
26	A'	518	501	0.15
27	A'	387	375	1.13
28	A'	310	300	0.62
29	A'	137	133	0.04
30	A"	3078	2978	57.10
31	A"	3048	2949	20.05
32	A"	3041	2942	25.78
33	A"	3015	2917	1.72
34	A"	1499	1450	6.83
35	A"	1479	1431	5.94
36	A"	1333	1290	0.11
37	A"	1264	1223	0.00
38	A"	1122	1085	0.02
39	A"	1073	1038	1.07
40	A"	999	967	36.75
41	A"	892	863	0.05
42	A"	781	755	1.07
43	A"	713	689	1.73
44	A"	262	253	3.02
45	A"	230	222	0.05
46	A"	197	191	1.33
47	A"	91	88	0.07
48	A"	105i	102i	0.10

Unscaled Zero Point Vibrational Energy (zpe) 35933.7 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 34765.8 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 B3LYP/aug-cc-pVTZ

A	B	C
0.59296	0.03893	0.03754

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.639	3.187	0.000
C2	0.922	1.717	0.000
C3	0.000	0.761	0.000
C4	0.275	-0.724	0.000
C5	-0.997	-1.574	0.000
C6	-0.717	-3.074	0.000
H7	-0.434	3.386	0.000
H8	1.074	3.675	0.876
H9	1.074	3.675	-0.876
H10	1.972	1.433	0.000
H11	-1.047	1.055	0.000
H12	0.880	-0.988	0.873
H13	0.880	-0.988	-0.873
H14	-1.601	-1.314	-0.874
H15	-1.601	-1.314	0.874
H16	-1.643	-3.651	0.000
H17	-0.143	-3.368	-0.881
H18	-0.143	-3.368	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4972	2.5089	3.9280	5.0342	6.4067	1.0904	1.0935	1.0935	2.2034	2.7184	4.2727	4.2727	5.1028	5.1028	7.2092	6.6608	6.6608
C2	1.4972		1.3281	2.5252	3.8095	5.0640	2.1501	2.1504	2.1504	1.0878	2.0774	2.8431	2.8431	4.0390	4.0390	5.9497	5.2701	5.2701
C3	2.5089	1.3281		1.5102	2.5388	3.9018	2.6609	3.2269	3.2269	2.0832	1.0876	2.1441	2.1441	2.7625	2.7625	4.7083	4.2249	4.2249
C4	3.9280	2.5252	1.5102		1.5299	2.5513	4.1708	4.5559	4.5559	2.7443	2.2164	1.0948	1.0948	2.1520	2.1520	3.4999	2.8187	2.8187
C5	5.0342	3.8095	2.5388	1.5299		1.5262	4.9921	5.7103	5.7103	4.2255	2.6291	2.1516	2.1516	1.0940	1.0940	2.1757	2.1740	2.1740
C6	6.4067	5.0640	3.9018	2.5513	1.5262		6.4668	7.0377	7.0377	5.2485	4.1422	2.7688	2.7688	2.1551	2.1551	1.0907	1.0920	1.0920
H7	1.0904	2.1501	2.6609	4.1708	4.9921	6.4668		1.7676	1.7676	3.0985	2.4109	4.6503	4.6503	4.9211	4.9211	7.1409	6.8183	6.8183
H8	1.0935	2.1504	3.2269	4.5559	5.7103	7.0377	1.7676		1.7529	2.5690	3.4833	4.6672	4.9843	5.9251	5.6605	7.8629	7.3607	7.1478
H9	1.0935	2.1504	3.2269	4.5559	5.7103	7.0377	1.7676	1.7529		2.5690	3.4833	4.9843	4.6672	5.6605	5.9251	7.8629	7.1478	7.3607
H10	2.2034	1.0878	2.0832	2.7443	4.2255	5.2485	3.0985	2.5690	2.5690		3.0426	2.7958	2.7958	4.5904	4.5904	6.2384	5.3200	5.3200
H11	2.7184	2.0774	1.0876	2.2164	2.6291	4.1422	2.4109	3.4833	3.4833	3.0426		2.9414	2.9414	2.5848	2.5848	4.7438	4.6000	4.6000
H12	4.2727	2.8431	2.1441	1.0948	2.1516	2.7688	4.6503	4.6672	4.9843	2.7958	2.9414		1.7464	3.0520	2.5021	3.7711	3.1288	2.5909
H13	4.2727	2.8431	2.1441	1.0948	2.1516	2.7688	4.6503	4.9843	4.6672	2.7958	2.9414	1.7464		2.5021	3.0520	3.7711	2.5909	3.1288
H14	5.1028	4.0390	2.7625	2.1520	1.0940	2.1551	4.9211	5.9251	5.6605	4.5904	2.5848	3.0520	2.5021		1.7490	2.4963	2.5194	3.0706
H15	5.1028	4.0390	2.7625	2.1520	1.0940	2.1551	4.9211	5.6605	5.9251	4.5904	2.5848	2.5021	3.0520	1.7490		2.4963	3.0706	2.5194
H16	7.2092	5.9497	4.7083	3.4999	2.1757	1.0907	7.1409	7.8629	7.8629	6.2384	4.7438	3.7711	3.7711	2.4963	2.4963		1.7623	1.7623
H17	6.6608	5.2701	4.2249	2.8187	2.1740	1.0920	6.8183	7.3607	7.1478	5.3200	4.6000	3.1288	2.5909	2.5194	3.0706	1.7623		1.7617
H18	6.6608	5.2701	4.2249	2.8187	2.1740	1.0920	6.8183	7.1478	7.3607	5.3200	4.6000	2.5909	3.1288	3.0706	2.5194	1.7623	1.7617

picture of (E)-2-Hexene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.145	C1	C2	H10	116.043
C2	C1	H7	111.419	C2	C1	H8	111.257
C2	C1	H9	111.257	C2	C3	C4	125.549
C2	C3	H11	118.282	C3	C2	H10	118.812
C3	C4	C5	113.254	C3	C4	H12	109.763
C3	C4	H13	109.763	C4	C3	H11	116.169
C4	C5	C6	113.194	C4	C5	H14	109.070
C4	C5	H15	109.070	C5	C4	H12	108.992
C5	C4	H13	108.992	C5	C6	H16	111.393
C5	C6	H17	111.182	C5	C6	H18	111.182
C6	C5	H14	109.563	C6	C5	H15	109.563
H7	C1	H8	108.074	H7	C1	H9	108.074
H8	C1	H9	106.555	H12	C4	H13	105.801
H14	C5	H15	106.135	H16	C6	H17	107.682
H16	C6	H18	107.682	H17	C6	H18	107.535

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.946792
Energy at 298.15K	-235.959014
HF Energy	-235.946792
Nuclear repulsion energy	226.598775

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3011	55.12
2	A	3098	2997	11.93
3	A	3086	2985	6.92
4	A	3084	2983	38.67
5	A	3078	2978	57.03
6	A	3050	2951	19.61
7	A	3047	2948	17.85
8	A	3028	2930	15.01
9	A	3020	2922	34.94
10	A	3013	2915	26.23
11	A	3011	2913	36.20
12	A	2988	2891	23.47
13	A	1732	1676	0.43
14	A	1510	1461	6.66
15	A	1499	1451	5.72
16	A	1494	1445	1.67
17	A	1493	1445	10.03
18	A	1480	1432	1.76
19	A	1479	1431	6.27
20	A	1415	1369	0.86
21	A	1414	1368	2.68
22	A	1384	1339	1.31
23	A	1350	1307	1.12
24	A	1340	1297	0.33
25	A	1322	1279	0.06
26	A	1298	1256	5.85
27	A	1256	1216	0.28
28	A	1180	1141	0.04
29	A	1114	1078	0.19
30	A	1086	1050	1.96
31	A	1073	1038	0.94
32	A	1054	1020	8.96
33	A	1027	994	2.23
34	A	1004	971	37.56
35	A	927	897	4.72
36	A	900	871	1.97
37	A	876	847	0.33
38	A	787	761	0.39
39	A	745	720	2.22
40	A	532	515	0.15
41	A	387	375	1.24
42	A	311	301	0.86
43	A	284	275	1.63
44	A	241	233	0.05
45	A	209	202	0.68
46	A	144	139	0.32
47	A	97	94	0.08
48	A	79	76	0.23

Unscaled Zero Point Vibrational Energy (zpe) 36066.8 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 34894.6 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 B3LYP/aug-cc-pVTZ

A	B	C
0.50517	0.04011	0.03961

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.180	0.217	-0.157
C2	1.801	-0.362	-0.221
C3	0.743	0.099	0.437
C4	-0.640	-0.473	0.367
C5	-1.681	0.520	-0.169
C6	-3.097	-0.053	-0.189
H7	3.220	1.084	0.503
H8	3.902	-0.519	0.208
H9	3.526	0.528	-1.146
H10	1.676	-1.232	-0.861
H11	0.867	0.970	1.078
H12	-0.953	-0.793	1.369
H13	-0.636	-1.371	-0.257
H14	-1.391	0.828	-1.176
H15	-1.662	1.426	0.445
H16	-3.814	0.673	-0.574
H17	-3.153	-0.942	-0.820
H18	-3.420	-0.340	0.814

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4970	2.5113	3.9179	4.8713	6.2829	1.0904	1.0934	1.0934	2.2040	2.7283	4.5200	4.1353	4.7235	5.0267	7.0216	6.4729	6.6950
C2	1.4970		1.3285	2.5141	3.5930	4.9077	2.1513	2.1495	2.1497	1.0874	2.0816	3.2090	2.6387	3.5383	3.9535	5.7207	5.0242	5.3234
C3	2.5113	1.3285		1.4989	2.5345	3.8934	2.6664	3.2264	3.2303	2.0801	1.0882	2.1305	2.1322	2.7732	2.7467	4.7032	4.2244	4.2036
C4	3.9179	2.5141	1.4989		1.5356	2.5532	4.1650	4.5450	4.5443	2.7298	2.2043	1.0963	1.0935	2.1542	2.1577	3.5031	2.8184	2.8189
C5	4.8713	3.5930	2.5345	1.5356		1.5269	4.9792	5.6914	5.2982	3.8501	2.8719	2.1487	2.1626	1.0929	1.0939	2.1761	2.1746	2.1746
C6	6.2829	4.9077	3.8934	2.5532	1.5269		6.4552	7.0249	6.7164	4.9621	4.2845	2.7510	2.7919	2.1587	2.1557	1.0908	1.0920	1.0920
H7	1.0904	2.1513	2.6664	4.1650	4.9792	6.4552		1.7673	1.7675	3.0997	2.4251	4.6568	4.6346	4.9139	4.8938	7.1277	6.8171	6.7985
H8	1.0934	2.1495	3.2264	4.5450	5.6914	7.0249	1.7673		1.7529	2.5697	3.4906	4.9987	4.6407	5.6343	5.8981	7.8462	7.1418	7.3492
H9	1.0934	2.1497	3.2303	4.5443	5.2982	6.7164	1.7675	1.7529		2.5684	3.4947	5.3035	4.6606	4.9261	5.4998	7.3634	6.8466	7.2695
H10	2.2040	1.0874	2.0801	2.7298	3.8501	4.9621	3.0997	2.5697	2.5684		3.0433	3.4753	2.3945	3.7083	4.4620	5.8183	4.8383	5.4387
H11	2.7283	2.0816	1.0882	2.2043	2.8719	4.2845	2.4251	3.4906	3.4947	3.0433		2.5500	3.0856	3.1932	2.6458	4.9723	4.8390	4.4904
H12	4.5200	3.2090	2.1305	1.0963	2.1487	2.7510	4.6568	4.9987	5.3035	3.4753	2.5500		1.7541	3.0488	2.5055	3.7560	3.1068	2.5694
H13	4.1353	2.6387	2.1322	1.0935	2.1626	2.7919	4.6346	4.6407	4.6606	2.3945	3.0856	1.7541		2.5003	3.0604	3.7914	2.6143	3.1561
H14	4.7235	3.5383	2.7732	2.1542	1.0929	2.1587	4.9139	5.6343	4.9261	3.7083	3.1932	3.0488	2.5003		1.7486	2.5013	2.5233	3.0729
H15	5.0267	3.9535	2.7467	2.1577	1.0939	2.1557	4.8938	5.8981	5.4998	4.4620	2.6458	2.5055	3.0604	1.7486		2.4975	3.0711	2.5193
H16	7.0216	5.7207	4.7032	3.5031	2.1761	1.0908	7.1277	7.8462	7.3634	5.8183	4.9723	3.7560	3.7914	2.5013	2.4975		1.7624	1.7627
H17	6.4729	5.0242	4.2244	2.8184	2.1746	1.0920	6.8171	7.1418	6.8466	4.8383	4.8390	3.1068	2.6143	2.5233	3.0711	1.7624		1.7617
H18	6.6950	5.3234	4.2036	2.8189	2.1746	1.0920	6.7985	7.3492	7.2695	5.4387	4.4904	2.5694	3.1561	3.0729	2.5193	1.7627	1.7617

picture of (E)-2-Hexene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.338	C1	C2	H10	116.135
C2	C1	H7	111.528	C2	C1	H8	111.196
C2	C1	H9	111.220	C2	C3	C4	125.436
C2	C3	H11	118.602	C3	C2	H10	118.526
C3	C4	C5	113.269	C3	C4	H12	109.378
C3	C4	H13	109.675	C4	C3	H11	115.958
C4	C5	C6	112.961	C4	C5	H14	108.909
C4	C5	H15	109.129	C5	C4	H12	108.297
C5	C4	H13	109.531	C5	C6	H16	111.375
C5	C6	H17	111.183	C5	C6	H18	111.180
C6	C5	H14	109.864	C6	C5	H15	109.567
H7	C1	H8	108.053	H7	C1	H9	108.071
H8	C1	H9	106.567	H12	C4	H13	106.455
H14	C5	H15	106.180	H16	C6	H17	107.677
H16	C6	H18	107.707	H17	C6	H18	107.534

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 C6H12 ((E)-2-Hexene)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)