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 B97D3/TZVP

	hartrees
Energy at 0K	-235.778377
Energy at 298.15K
HF Energy	-235.778377
Nuclear repulsion energy	224.956859

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3021	76.59
2	A'	3055	3011	2.81
3	A'	3046	3002	45.76
4	A'	3041	2998	5.63
5	A'	2974	2931	50.45
6	A'	2966	2923	38.21
7	A'	2960	2917	48.02
8	A'	2952	2909	9.02
9	A'	1689	1665	1.25
10	A'	1483	1462	4.83
11	A'	1468	1447	0.95
12	A'	1466	1445	9.60
13	A'	1452	1431	1.33
14	A'	1387	1367	1.82
15	A'	1385	1365	2.97
16	A'	1369	1349	0.11
17	A'	1323	1304	1.05
18	A'	1316	1297	1.58
19	A'	1255	1237	10.58
20	A'	1136	1120	1.09
21	A'	1066	1051	0.59
22	A'	1063	1048	9.90
23	A'	1018	1003	0.69
24	A'	908	895	3.55
25	A'	886	874	3.51
26	A'	512	505	0.18
27	A'	383	377	1.21
28	A'	307	302	0.67
29	A'	133	131	0.04
30	A"	3040	2996	68.84
31	A"	3005	2961	25.48
32	A"	3001	2958	29.83
33	A"	2973	2930	4.28
34	A"	1474	1453	7.04
35	A"	1452	1431	6.53
36	A"	1310	1291	0.13
37	A"	1241	1223	0.00
38	A"	1097	1081	0.00
39	A"	1044	1029	0.44
40	A"	968	955	35.10
41	A"	873	861	0.17
42	A"	759	749	1.48
43	A"	693	683	1.56
44	A"	252	249	3.09
45	A"	225	222	0.14
46	A"	187	184	1.67
47	A"	82	81	0.08
48	A"	114i	113i	0.16

Unscaled Zero Point Vibrational Energy (zpe) 35311.2 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 34802.7 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 B97D3/TZVP

A	B	C
0.58775	0.03877	0.03738

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.666	3.192	0.000
C2	0.936	1.716	0.000
C3	0.000	0.762	0.000
C4	0.267	-0.727	0.000
C5	-1.013	-1.572	0.000
C6	-0.735	-3.077	0.000
H7	-0.410	3.401	0.000
H8	1.108	3.678	0.881
H9	1.108	3.678	-0.881
H10	1.989	1.420	0.000
H11	-1.051	1.065	0.000
H12	0.874	-0.996	0.877
H13	0.874	-0.996	-0.877
H14	-1.617	-1.308	-0.879
H15	-1.617	-1.308	0.879
H16	-1.666	-3.657	0.000
H17	-0.157	-3.372	-0.885
H18	-0.157	-3.372	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5002	2.5189	3.9386	5.0511	6.4234	1.0959	1.0992	1.0992	2.2115	2.7331	4.2840	4.2840	5.1213	5.1213	7.2342	6.6736	6.6736
C2	1.5002		1.3361	2.5327	3.8223	5.0760	2.1563	2.1579	2.1579	1.0938	2.0907	2.8514	2.8514	4.0537	4.0537	5.9693	5.2784	5.2784
C3	2.5189	1.3361		1.5127	2.5449	3.9092	2.6700	3.2413	3.2413	2.0945	1.0935	2.1508	2.1508	2.7700	2.7700	4.7224	4.2306	4.2306
C4	3.9386	2.5327	1.5127		1.5335	2.5550	4.1824	4.5703	4.5703	2.7517	2.2238	1.1003	1.1003	2.1585	2.1585	3.5097	2.8211	2.8211
C5	5.0511	3.8223	2.5449	1.5335		1.5301	5.0094	5.7308	5.7308	4.2378	2.6375	2.1584	2.1584	1.0993	1.0993	2.1841	2.1800	2.1800
C6	6.4234	5.0760	3.9092	2.5550	1.5301		6.4859	7.0575	7.0575	5.2572	4.1540	2.7725	2.7725	2.1638	2.1638	1.0962	1.0974	1.0974
H7	1.0959	2.1563	2.6700	4.1824	5.0094	6.4859		1.7767	1.7767	3.1110	2.4221	4.6638	4.6638	4.9394	4.9394	7.1681	6.8345	6.8345
H8	1.0992	2.1579	3.2413	4.5703	5.7308	7.0575	1.7767		1.7618	2.5796	3.5022	4.6806	4.9999	5.9483	5.6819	7.8910	7.3770	7.1625
H9	1.0992	2.1579	3.2413	4.5703	5.7308	7.0575	1.7767	1.7618		2.5796	3.5022	4.9999	4.6806	5.6819	5.9483	7.8910	7.1625	7.3770
H10	2.2115	1.0938	2.0945	2.7517	4.2378	5.2572	3.1110	2.5796	2.5796		3.0602	2.8017	2.8017	4.6057	4.6057	6.2546	5.3238	5.3238
H11	2.7331	2.0907	1.0935	2.2238	2.6375	4.1540	2.4221	3.5022	3.5022	3.0602		2.9532	2.9532	2.5927	2.5927	4.7613	4.6113	4.6113
H12	4.2840	2.8514	2.1508	1.1003	2.1584	2.7725	4.6638	4.6806	4.9999	2.8017	2.9532		1.7546	3.0635	2.5100	3.7806	3.1321	2.5892
H13	4.2840	2.8514	2.1508	1.1003	2.1584	2.7725	4.6638	4.9999	4.6806	2.8017	2.9532	1.7546		2.5100	3.0635	3.7806	2.5892	3.1321
H14	5.1213	4.0537	2.7700	2.1585	1.0993	2.1638	4.9394	5.9483	5.6819	4.6057	2.5927	3.0635	2.5100		1.7582	2.5086	2.5281	3.0829
H15	5.1213	4.0537	2.7700	2.1585	1.0993	2.1638	4.9394	5.6819	5.9483	4.6057	2.5927	2.5100	3.0635	1.7582		2.5086	3.0829	2.5281
H16	7.2342	5.9693	4.7224	3.5097	2.1841	1.0962	7.1681	7.8910	7.8910	6.2546	4.7613	3.7806	3.7806	2.5086	2.5086		1.7719	1.7719
H17	6.6736	5.2784	4.2306	2.8211	2.1800	1.0974	6.8345	7.3770	7.1625	5.3238	4.6113	3.1321	2.5892	2.5281	3.0829	1.7719		1.7704
H18	6.6736	5.2784	4.2306	2.8211	2.1800	1.0974	6.8345	7.1625	7.3770	5.3238	4.6113	2.5892	3.1321	3.0829	2.5281	1.7719	1.7704

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	125.166	C1	C2	H10	116.098
C2	C1	H7	111.365	C2	C1	H8	111.290
C2	C1	H9	111.290	C2	C3	C4	125.386
C2	C3	H11	118.401	C3	C2	H10	118.735
C3	C4	C5	113.317	C3	C4	H12	109.785
C3	C4	H13	109.785	C4	C3	H11	116.213
C4	C5	C6	113.019	C4	C5	H14	109.022
C4	C5	H15	109.022	C5	C4	H12	108.961
C5	C4	H13	108.961	C5	C6	H16	111.467
C5	C6	H17	111.064	C5	C6	H18	111.064
C6	C5	H14	109.671	C6	C5	H15	109.671
H7	C1	H8	108.079	H7	C1	H9	108.079
H8	C1	H9	106.535	H12	C4	H13	105.747
H14	C5	H15	106.205	H16	C6	H17	107.764
H16	C6	H18	107.764	H17	C6	H18	107.541

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.341
2	C	-0.043
3	C	-0.184
4	C	-0.174
5	C	-0.201
6	C	-0.327
7	H	0.115
8	H	0.113
9	H	0.113
10	H	0.093
11	H	0.106
12	H	0.107
13	H	0.107
14	H	0.101
15	H	0.101
16	H	0.114
17	H	0.101
18	H	0.101

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

	x	y	z	Total
	0.048	-0.012	0.000	0.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.254	0.411	0.000
y	0.411	-39.601	0.000
z	0.000	0.000	-41.277

Traceless
	x	y	z
x	1.184	0.411	0.000
y	0.411	0.665	0.000
z	0.000	0.000	-1.849

Polar
3z²-r²	-3.698
x²-y²	0.346
xy	0.411
xz	0.000
yz	0.000

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

	x	y	z
x	10.781	1.719	0.000
y	1.719	14.635	0.000
z	0.000	0.000	8.736

<r²> (average value of r²) Å²

<r²>	306.586
(<r²>)^1/2	17.510

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-235.781679
Energy at 298.15K	-235.793731
HF Energy	-235.781679
Nuclear repulsion energy	226.061543

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3022	76.25
2	A	3052	3008	16.88
3	A	3046	3002	45.34
4	A	3044	3000	4.47
5	A	3040	2997	65.02
6	A	3009	2966	18.24
7	A	3007	2964	26.22
8	A	2989	2946	11.24
9	A	2973	2931	50.70
10	A	2969	2927	24.33
11	A	2962	2919	46.53
12	A	2944	2902	28.21
13	A	1694	1670	0.51
14	A	1483	1462	6.26
15	A	1475	1453	5.91
16	A	1468	1447	1.14
17	A	1467	1446	10.34
18	A	1454	1433	2.89
19	A	1453	1432	5.74
20	A	1388	1368	0.46
21	A	1386	1366	3.05
22	A	1354	1334	1.76
23	A	1323	1304	1.10
24	A	1314	1295	0.37
25	A	1297	1278	0.06
26	A	1270	1252	6.10
27	A	1232	1214	0.43
28	A	1156	1139	0.04
29	A	1090	1075	0.48
30	A	1067	1052	2.24
31	A	1043	1028	0.63
32	A	1034	1019	9.01
33	A	1009	995	1.88
34	A	972	958	35.06
35	A	911	898	5.10
36	A	881	869	2.43
37	A	858	846	0.40
38	A	760	749	0.46
39	A	734	724	2.05
40	A	527	519	0.15
41	A	382	376	1.31
42	A	308	304	0.93
43	A	279	275	1.66
44	A	239	236	0.05
45	A	199	196	0.89
46	A	138	136	0.38
47	A	85	84	0.05
48	A	67	66	0.29

Unscaled Zero Point Vibrational Energy (zpe) 35447.9 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 34937.5 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 B97D3/TZVP

A	B	C
0.49190	0.04013	0.03968

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.182	0.224	-0.161
C2	1.800	-0.355	-0.234
C3	0.743	0.079	0.458
C4	-0.644	-0.488	0.370
C5	-1.677	0.526	-0.156
C6	-3.097	-0.043	-0.203
H7	3.228	1.064	0.541
H8	3.913	-0.531	0.163
H9	3.517	0.582	-1.144
H10	1.667	-1.202	-0.913
H11	0.870	0.930	1.134
H12	-0.969	-0.827	1.367
H13	-0.642	-1.376	-0.277
H14	-1.370	0.854	-1.158
H15	-1.657	1.423	0.480
H16	-3.813	0.696	-0.583
H17	-3.148	-0.924	-0.855
H18	-3.432	-0.351	0.796

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5001	2.5210	3.9282	4.8686	6.2854	1.0958	1.0991	1.0991	2.2123	2.7421	4.5463	4.1471	4.7029	5.0268	7.0236	6.4706	6.7073
C2	1.5001		1.3365	2.5218	3.5880	4.9076	2.1570	2.1571	2.1570	1.0934	2.0947	3.2333	2.6475	3.5167	3.9528	5.7211	5.0191	5.3323
C3	2.5210	1.3365		1.5009	2.5360	3.8983	2.6744	3.2421	3.2428	2.0917	1.0940	2.1392	2.1387	2.7707	2.7504	4.7132	4.2266	4.2099
C4	3.9282	2.5218	1.5009		1.5400	2.5580	4.1749	4.5625	4.5556	2.7386	2.2107	1.1017	1.0988	2.1597	2.1650	3.5139	2.8210	2.8229
C5	4.8686	3.5880	2.5360	1.5400		1.5308	4.9831	5.6981	5.2872	3.8398	2.8838	2.1570	2.1689	1.0982	1.0992	2.1846	2.1805	2.1805
C6	6.2854	4.9076	3.8983	2.5580	1.5308		6.4640	7.0370	6.7099	4.9547	4.2983	2.7586	2.7948	2.1682	2.1649	1.0962	1.0974	1.0974
H7	1.0958	2.1570	2.6744	4.1749	4.9831	6.4640		1.7765	1.7767	3.1120	2.4343	4.6762	4.6473	4.9063	4.8985	7.1391	6.8225	6.8126
H8	1.0991	2.1571	3.2421	4.5625	5.6981	7.0370	1.7765		1.7619	2.5792	3.5120	5.0370	4.6538	5.6193	5.9115	7.8581	7.1447	7.3742
H9	1.0991	2.1570	3.2428	4.5556	5.2872	6.7099	1.7767	1.7619		2.5804	3.5092	5.3303	4.6780	4.8945	5.4877	7.3519	6.8387	7.2742
H10	2.2123	1.0934	2.0917	2.7386	3.8398	4.9547	3.1120	2.5792	2.5804		3.0609	3.5052	2.4017	3.6763	4.4588	5.8088	4.8234	5.4446
H11	2.7421	2.0947	1.0940	2.2107	2.8838	4.2983	2.4343	3.5120	3.5092	3.0609		2.5539	3.0973	3.2063	2.6571	4.9934	4.8515	4.5012
H12	4.5463	3.2333	2.1392	1.1017	2.1570	2.7586	4.6762	5.0370	5.3303	3.5052	2.5539		1.7634	3.0602	2.5141	3.7694	3.1135	2.5726
H13	4.1471	2.6475	2.1387	1.0988	2.1689	2.7948	4.6473	4.6538	4.6780	2.4017	3.0973	1.7634		2.5064	3.0716	3.7999	2.6110	3.1596
H14	4.7029	3.5167	2.7707	2.1597	1.0982	2.1682	4.9063	5.6193	4.8945	3.6763	3.2063	3.0602	2.5064		1.7576	2.5146	2.5327	3.0857
H15	5.0268	3.9528	2.7504	2.1650	1.0992	2.1649	4.8985	5.9115	5.4877	4.4588	2.6571	2.5141	3.0716	1.7576		2.5106	3.0837	2.5283
H16	7.0236	5.7211	4.7132	3.5139	2.1846	1.0962	7.1391	7.8581	7.3519	5.8088	4.9934	3.7694	3.7999	2.5146	2.5106		1.7720	1.7724
H17	6.4706	5.0191	4.2266	2.8210	2.1805	1.0974	6.8225	7.1447	6.8387	4.8234	4.8515	3.1135	2.6110	2.5327	3.0837	1.7720		1.7705
H18	6.7073	5.3323	4.2099	2.8229	2.1805	1.0974	6.8126	7.3742	7.2742	5.4446	4.5012	2.5726	3.1596	3.0857	2.5283	1.7724	1.7705

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	125.322	C1	C2	H10	116.201
C2	C1	H7	111.440	C2	C1	H8	111.244
C2	C1	H9	111.234	C2	C3	C4	125.330
C2	C3	H11	118.702	C3	C2	H10	118.477
C3	C4	C5	113.008	C3	C4	H12	109.605
C3	C4	H13	109.742	C4	C3	H11	115.955
C4	C5	C6	112.813	C4	C5	H14	108.739
C4	C5	H15	109.091	C5	C4	H12	108.332
C5	C4	H13	109.418	C5	C6	H16	111.447
C5	C6	H17	111.055	C5	C6	H18	111.055
C6	C5	H14	110.030	C6	C5	H15	109.714
H7	C1	H8	108.075	H7	C1	H9	108.092
H8	C1	H9	106.552	H12	C4	H13	106.519
H14	C5	H15	106.234	H16	C6	H17	107.764
H16	C6	H18	107.801	H17	C6	H18	107.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.347
2	C	-0.086
3	C	-0.111
4	C	-0.191
5	C	-0.178
6	C	-0.326
7	H	0.116
8	H	0.114
9	H	0.114
10	H	0.097
11	H	0.091
12	H	0.100
13	H	0.096
14	H	0.099
15	H	0.097
16	H	0.115
17	H	0.101
18	H	0.101

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

	x	y	z	Total
	0.015	0.061	-0.059	0.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.531	-0.028	-0.680
y	-0.028	-40.422	1.274
z	-0.680	1.274	-40.251

Traceless
	x	y	z
x	0.806	-0.028	-0.680
y	-0.028	-0.531	1.274
z	-0.680	1.274	-0.275

Polar
3z²-r²	-0.549
x²-y²	0.891
xy	-0.028
xz	-0.680
yz	1.274

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

	x	y	z
x	15.223	-0.191	-0.911
y	-0.191	9.614	0.493
z	-0.911	0.493	9.564

<r²> (average value of r²) Å²

<r²>	296.272
(<r²>)^1/2	17.213

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

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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