CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3119	52.68
2	A'	3304	3113	18.11
3	A'	3267	3078	18.45
4	A'	3261	3072	59.99
5	A'	3197	3013	34.53
6	A'	3191	3006	71.38
7	A'	3190	3006	49.68
8	A'	3185	3001	0.63
9	A'	1907	1796	0.74
10	A'	1655	1559	2.32
11	A'	1640	1545	5.36
12	A'	1639	1544	0.93
13	A'	1631	1537	0.42
14	A'	1568	1477	1.84
15	A'	1568	1477	4.28
16	A'	1545	1456	0.69
17	A'	1476	1390	2.33
18	A'	1458	1374	2.35
19	A'	1394	1313	14.80
20	A'	1260	1187	0.71
21	A'	1178	1110	0.99
22	A'	1156	1089	4.46
23	A'	1108	1044	0.10
24	A'	998	940	1.59
25	A'	970	914	2.64
26	A'	554	522	0.19
27	A'	412	389	1.07
28	A'	334	315	0.43
29	A'	148	139	0.01
30	A"	3259	3071	100.53
31	A"	3235	3048	43.32
32	A"	3226	3039	35.74
33	A"	3203	3018	0.90
34	A"	1644	1549	5.02
35	A"	1626	1532	4.44
36	A"	1451	1367	0.03
37	A"	1381	1301	0.02
38	A"	1229	1158	0.21
39	A"	1183	1115	2.36
40	A"	1109	1045	30.49
41	A"	970	914	0.14
42	A"	851	801	0.40
43	A"	772	727	1.14
44	A"	281	265	2.44
45	A"	257	242	0.20
46	A"	207	195	0.71
47	A"	101	95	0.05
48	A"	115i	108i	0.05

Unscaled Zero Point Vibrational Energy (zpe) 38684.8 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 36448.8 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 MP2=FULL/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at G2

	hartrees
Energy at 0K	-235.324752
Energy at 298.15K	-235.315538
HF Energy	-234.179904
Nuclear repulsion energy	227.067517

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3314	3123	56.64
2	A	3304	3113	23.93
3	A	3269	3080	16.19
4	A	3262	3073	63.64
5	A	3260	3072	97.70
6	A	3237	3050	42.05
7	A	3233	3046	17.04
8	A	3214	3029	10.76
9	A	3198	3013	20.59
10	A	3193	3009	62.15
11	A	3192	3007	50.24
12	A	3177	2994	31.13
13	A	1912	1802	0.48
14	A	1654	1558	3.12
15	A	1644	1549	4.13
16	A	1640	1545	6.23
17	A	1638	1544	1.09
18	A	1630	1535	1.27
19	A	1626	1532	5.01
20	A	1568	1477	3.51
21	A	1566	1475	0.84
22	A	1540	1451	0.30
23	A	1476	1391	0.45
24	A	1462	1377	0.86
25	A	1440	1357	0.38
26	A	1419	1337	10.44
27	A	1371	1292	0.47
28	A	1283	1209	0.05
29	A	1217	1146	0.50
30	A	1183	1115	2.43
31	A	1167	1099	0.13
32	A	1138	1073	9.78
33	A	1115	1050	26.60
34	A	1101	1038	2.47
35	A	1000	942	2.43
36	A	975	919	1.48
37	A	947	892	0.44
38	A	858	809	0.30
39	A	800	754	1.33
40	A	572	539	0.13
41	A	413	389	1.15
42	A	333	314	0.65
43	A	307	289	1.28
44	A	262	247	0.03
45	A	217	205	0.48
46	A	155	146	0.26
47	A	99	93	0.04
48	A	83	79	0.13

Unscaled Zero Point Vibrational Energy (zpe) 38831.4 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 36587.0 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 MP2=FULL/6-31G*

A	B	C
0.48721	0.04062	0.04018

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.164	0.228	-0.164
C2	1.787	-0.355	-0.243
C3	0.736	0.071	0.470
C4	-0.647	-0.495	0.374
C5	-1.661	0.527	-0.146
C6	-3.077	-0.035	-0.213
H7	3.199	1.054	0.551
H8	3.897	-0.524	0.149
H9	3.491	0.607	-1.138
H10	1.647	-1.187	-0.935
H11	0.873	0.905	1.161
H12	-0.977	-0.848	1.361
H13	-0.641	-1.371	-0.286
H14	-1.344	0.863	-1.140
H15	-1.645	1.413	0.500
H16	-3.785	0.708	-0.590
H17	-3.119	-0.905	-0.875
H18	-3.417	-0.353	0.777

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4976	2.5144	3.9163	4.8347	6.2467	1.0933	1.0953	1.0953	2.2127	2.7327	4.5422	4.1291	4.6559	4.9973	6.9792	6.4242	6.6735
C2	1.4976		1.3393	2.5149	3.5605	4.8743	2.1468	2.1522	2.1520	1.0909	2.0967	3.2333	2.6322	3.4770	3.9313	5.6834	4.9772	5.3030
C3	2.5144	1.3393		1.4975	2.5172	3.8752	2.6527	3.2317	3.2349	2.0941	1.0920	2.1381	2.1325	2.7472	2.7335	4.6878	4.1984	4.1860
C4	3.9163	2.5149	1.4975		1.5308	2.5415	4.1496	4.5492	4.5415	2.7305	2.2111	1.0989	1.0974	2.1497	2.1565	3.4962	2.8000	2.8027
C5	4.8347	3.5605	2.5172	1.5308		1.5247	4.9378	5.6638	5.2475	3.8086	2.8763	2.1518	2.1597	1.0959	1.0968	2.1776	2.1700	2.1703
C6	6.2467	4.8743	3.8752	2.5415	1.5247		6.4150	6.9997	6.6638	4.9157	4.2862	2.7472	2.7792	2.1611	2.1579	1.0937	1.0941	1.0942
H7	1.0933	2.1468	2.6527	4.1496	4.9378	6.4150		1.7718	1.7720	3.1042	2.4094	4.6590	4.6177	4.8507	4.8571	7.0852	6.7667	6.7673
H8	1.0953	2.1522	3.2317	4.5492	5.6638	6.9997	1.7718		1.7608	2.5828	3.4945	5.0322	4.6360	5.5718	5.8806	7.8150	7.1001	7.3423
H9	1.0953	2.1520	3.2349	4.5415	5.2475	6.6638	1.7720	1.7608		2.5806	3.4979	5.3222	4.6595	4.8416	5.4509	7.2980	6.7862	7.2328
H10	2.2127	1.0909	2.0941	2.7305	3.8086	4.9157	3.1042	2.5828	2.5806		3.0611	3.5031	2.3852	3.6320	4.4335	5.7640	4.7752	5.4105
H11	2.7327	2.0967	1.0920	2.2111	2.8763	4.2862	2.4094	3.4945	3.4979	3.0611		2.5557	3.0931	3.1954	2.6520	4.9803	4.8332	4.4866
H12	4.5422	3.2333	2.1381	1.0989	2.1518	2.7472	4.6590	5.0322	5.3222	3.5031	2.5557		1.7610	3.0523	2.5094	3.7566	3.0972	2.5573
H13	4.1291	2.6322	2.1325	1.0974	2.1597	2.7792	4.6177	4.6360	4.6595	2.3852	3.0931	1.7610		2.4930	3.0623	3.7819	2.5896	3.1426
H14	4.6559	3.4770	2.7472	2.1497	1.0959	2.1611	4.8507	5.5718	4.8416	3.6320	3.1954	3.0523	2.4930		1.7558	2.5079	2.5200	3.0746
H15	4.9973	3.9313	2.7335	2.1565	1.0968	2.1579	4.8571	5.8806	5.4509	4.4335	2.6520	2.5094	3.0623	1.7558		2.5035	3.0724	2.5169
H16	6.9792	5.6834	4.6878	3.4962	2.1776	1.0937	7.0852	7.8150	7.2980	5.7640	4.9803	3.7566	3.7819	2.5079	2.5035		1.7684	1.7688
H17	6.4242	4.9772	4.1984	2.8000	2.1700	1.0941	6.7667	7.1001	6.7862	4.7752	4.8332	3.0972	2.5896	2.5200	3.0724	1.7684		1.7676
H18	6.6735	5.3030	4.1860	2.8027	2.1703	1.0942	6.7673	7.3423	7.2328	5.4105	4.4866	2.5573	3.1426	3.0746	2.5169	1.7688	1.7676

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	125.683	C1	C2	H10	115.782
C2	C1	H7	111.886	C2	C1	H8	111.471
C2	C1	H9	111.577	C2	C3	C4	125.826
C2	C3	H11	118.518	C3	C2	H10	118.535
C3	C4	C5	113.871	C3	C4	H12	109.322
C3	C4	H13	109.676	C4	C3	H11	115.654
C4	C5	C6	113.717	C4	C5	H14	108.775
C4	C5	H15	109.042	C5	C4	H12	108.312
C5	C4	H13	109.225	C5	C6	H16	111.961
C5	C6	H17	111.255	C5	C6	H18	111.287
C6	C5	H14	109.568	C6	C5	H15	109.259
H7	C1	H8	107.586	H7	C1	H9	107.608
H8	C1	H9	106.437	H12	C4	H13	106.141
H14	C5	H15	106.206	H16	C6	H17	107.338
H16	C6	H18	107.381	H17	C6	H18	107.384

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: G2

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: G2

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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