CCCBDB calculation results Page

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

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.784774
Energy at 298.15K
HF Energy	-235.784774
Nuclear repulsion energy	228.667320

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3043	51.83
2	A'	3067	3020	12.60
3	A'	3053	3007	7.38
4	A'	3041	2994	45.21
5	A'	2970	2925	48.50
6	A'	2962	2917	57.37
7	A'	2962	2917	15.95
8	A'	2943	2898	10.72
9	A'	1675	1649	6.05
10	A'	1478	1455	3.88
11	A'	1463	1440	0.11
12	A'	1460	1437	5.83
13	A'	1444	1422	1.49
14	A'	1405	1383	7.26
15	A'	1382	1361	1.74
16	A'	1376	1355	2.51
17	A'	1350	1329	0.14
18	A'	1277	1257	11.05
19	A'	1250	1231	1.23
20	A'	1133	1116	0.21
21	A'	1065	1049	1.15
22	A'	1039	1023	2.69
23	A'	979	964	5.30
24	A'	905	891	4.23
25	A'	886	872	5.20
26	A'	588	579	4.31
27	A'	390	384	0.09
28	A'	288	284	0.07
29	A'	136	134	0.04
30	A"	3033	2987	64.63
31	A"	3003	2957	18.49
32	A"	2995	2949	26.65
33	A"	2962	2916	7.36
34	A"	1470	1447	6.53
35	A"	1455	1432	4.10
36	A"	1304	1284	0.42
37	A"	1237	1218	0.08
38	A"	1091	1074	0.46
39	A"	1035	1019	2.10
40	A"	969	955	0.15
41	A"	864	851	3.20
42	A"	734	723	0.26
43	A"	644	634	36.58
44	A"	400	394	0.10
45	A"	231	227	0.01
46	A"	106	105	0.32
47	A"	75	74	0.20
48	A"	76i	74i	0.04

Unscaled Zero Point Vibrational Energy (zpe) 35292.3 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 34752.4 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 B97D3/aug-cc-pVTZ

A	B	C
0.34036	0.04656	0.04223

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.814	-2.112	0.000
C2	0.314	-2.099	0.000
C3	-0.466	-1.012	0.000
C4	0.000	0.424	0.000
C5	-1.153	1.433	0.000
C6	-0.674	2.885	0.000
H7	2.240	-1.106	0.000
H8	2.201	-2.643	0.879
H9	2.201	-2.643	-0.879
H10	-0.169	-3.076	0.000
H11	-1.546	-1.161	0.000
H12	0.639	0.613	-0.875
H13	0.639	0.613	0.875
H14	-1.787	1.252	0.878
H15	-1.787	1.252	-0.878
H16	-1.515	3.586	0.000
H17	-0.061	3.097	0.884
H18	-0.061	3.097	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4996	2.5310	3.1176	4.6225	5.5818	1.0930	1.0980	1.0980	2.2044	3.4915	3.0929	3.0929	5.0048	5.0048	6.5990	5.6065	5.6065
C2	1.4996		1.3376	2.5421	3.8244	5.0806	2.1673	2.1518	2.1518	1.0900	2.0829	2.8672	2.8672	4.0508	4.0508	5.9718	5.2840	5.2840
C3	2.5310	1.3376		1.5098	2.5399	3.9026	2.7081	3.2476	3.2476	2.0850	1.0903	2.1507	2.1507	2.7640	2.7640	4.7164	4.2228	4.2228
C4	3.1176	2.5421	1.5098		1.5322	2.5516	2.7129	3.8764	3.8764	3.5039	2.2144	1.0997	1.0997	2.1562	2.1562	3.5064	2.8164	2.8164
C5	4.6225	3.8244	2.5399	1.5322		1.5287	4.2381	5.3517	5.3517	4.6152	2.6241	2.1565	2.1565	1.0981	1.0981	2.1832	2.1777	2.1777
C6	5.5818	5.0806	3.9026	2.5516	1.5287		4.9417	6.2930	6.2930	5.9822	4.1391	2.7666	2.7666	2.1628	2.1628	1.0950	1.0964	1.0964
H7	1.0930	2.1673	2.7081	2.7129	4.2381	4.9417		1.7718	1.7718	3.1124	3.7869	2.5063	2.5063	4.7485	4.7485	6.0098	4.8729	4.8729
H8	1.0980	2.1518	3.2476	3.8764	5.3517	6.2930	1.7718		1.7584	2.5644	4.1243	4.0145	3.6111	5.5745	5.8448	7.3068	6.1704	6.4174
H9	1.0980	2.1518	3.2476	3.8764	5.3517	6.2930	1.7718	1.7584		2.5644	4.1243	3.6111	4.0145	5.8448	5.5745	7.3068	6.4174	6.1704
H10	2.2044	1.0900	2.0850	3.5039	4.6152	5.9822	3.1124	2.5644	2.5644		2.3584	3.8758	3.8758	4.7027	4.7027	6.7966	6.2370	6.2370
H11	3.4915	2.0829	1.0903	2.2144	2.6241	4.1391	3.7869	4.1243	4.1243	2.3584		2.9472	2.9472	2.5788	2.5788	4.7475	4.5958	4.5958
H12	3.0929	2.8672	2.1507	1.0997	2.1565	2.7666	2.5063	4.0145	3.6111	3.8758	2.9472		1.7496	3.0605	2.5090	3.7748	3.1240	2.5817
H13	3.0929	2.8672	2.1507	1.0997	2.1565	2.7666	2.5063	3.6111	4.0145	3.8758	2.9472	1.7496		2.5090	3.0605	3.7748	2.5817	3.1240
H14	5.0048	4.0508	2.7640	2.1562	1.0981	2.1628	4.7485	5.5745	5.8448	4.7027	2.5788	3.0605	2.5090		1.7556	2.5090	2.5269	3.0805
H15	5.0048	4.0508	2.7640	2.1562	1.0981	2.1628	4.7485	5.8448	5.5745	4.7027	2.5788	2.5090	3.0605	1.7556		2.5090	3.0805	2.5269
H16	6.5990	5.9718	4.7164	3.5064	2.1832	1.0950	6.0098	7.3068	7.3068	6.7966	4.7475	3.7748	3.7748	2.5090	2.5090		1.7703	1.7703
H17	5.6065	5.2840	4.2228	2.8164	2.1777	1.0964	4.8729	6.1704	6.4174	6.2370	4.5958	3.1240	2.5817	2.5269	3.0805	1.7703		1.7682
H18	5.6065	5.2840	4.2228	2.8164	2.1777	1.0964	4.8729	6.4174	6.1704	6.2370	4.5958	2.5817	3.1240	3.0805	2.5269	1.7703	1.7682

picture of (Z)-hex-2-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.180	C1	C2	H10	115.793
C2	C1	H7	112.486	C2	C1	H8	110.917
C2	C1	H9	110.917	C2	C3	C4	126.345
C2	C3	H11	117.811	C3	C2	H10	118.027
C3	C4	C5	113.216	C3	C4	H12	110.021
C3	C4	H13	110.021	C4	C3	H11	115.844
C4	C5	C6	112.942	C4	C5	H14	109.003
C4	C5	H15	109.003	C5	C4	H12	108.934
C5	C4	H13	108.934	C5	C6	H16	111.563
C5	C6	H17	111.035	C5	C6	H18	111.035
C6	C5	H14	109.759	C6	C5	H15	109.759
H7	C1	H8	107.933	H7	C1	H9	107.933
H8	C1	H9	106.398	H12	C4	H13	105.410
H14	C5	H16	93.862	H16	C6	H17	107.771
H16	C6	H18	107.771	H17	C6	H18	107.486

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.432
2	C	-0.215
3	C	-0.489
4	C	0.276
5	C	-0.171
6	C	-0.633
7	H	0.204
8	H	0.100
9	H	0.100
10	H	0.271
11	H	0.132
12	H	0.129
13	H	0.129
14	H	0.107
15	H	0.107
16	H	0.101
17	H	0.143
18	H	0.143

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

	x	y	z	Total
	0.255	0.159	0.000	0.301
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.575	-0.895	0.000
y	-0.895	-40.024	0.000
z	0.000	0.000	-41.274

Traceless
	x	y	z
x	1.074	-0.895	0.000
y	-0.895	0.401	0.000
z	0.000	0.000	-1.475

Polar
3z²-r²	-2.950
x²-y²	0.449
xy	-0.895
xz	0.000
yz	0.000

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

	x	y	z
x	12.151	-1.817	0.000
y	-1.817	14.525	0.000
z	0.000	0.000	9.429

<r²> (average value of r²) Å²

<r²>	274.921
(<r²>)^1/2	16.581

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.786285
Energy at 298.15K
HF Energy	-235.786285
Nuclear repulsion energy	230.136602

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3038	61.41
2	A	3064	3017	15.94
3	A	3055	3008	12.07
4	A	3041	2995	43.79
5	A	3035	2989	67.43
6	A	3015	2969	11.64
7	A	3004	2958	21.56
8	A	2993	2947	8.43
9	A	2970	2925	54.40
10	A	2967	2922	20.78
11	A	2964	2919	37.88
12	A	2948	2903	21.68
13	A	1680	1654	4.50
14	A	1479	1457	6.33
15	A	1469	1446	6.55
16	A	1467	1444	3.59
17	A	1461	1438	0.44
18	A	1452	1430	5.08
19	A	1451	1428	0.53
20	A	1407	1386	11.20
21	A	1379	1358	0.87
22	A	1375	1353	3.03
23	A	1344	1323	0.95
24	A	1301	1281	0.12
25	A	1278	1259	2.75
26	A	1268	1249	1.42
27	A	1232	1213	0.19
28	A	1148	1130	0.37
29	A	1088	1071	0.94
30	A	1041	1026	1.86
31	A	1038	1022	2.00
32	A	1025	1009	3.06
33	A	981	966	0.88
34	A	980	965	7.21
35	A	899	885	3.54
36	A	878	865	5.79
37	A	855	842	3.64
38	A	733	722	1.56
39	A	698	688	33.12
40	A	562	554	6.83
41	A	466	459	1.10
42	A	360	354	0.01
43	A	284	279	0.06
44	A	226	222	0.00
45	A	196	193	0.03
46	A	113	112	0.34
47	A	74	73	0.02
48	A	20i	19i	0.13

Unscaled Zero Point Vibrational Energy (zpe) 35403.1 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 34861.4 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 B97D3/aug-cc-pVTZ

A	B	C
0.27418	0.05036	0.04629

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.438	0.972	-0.051
C2	1.992	-0.457	-0.157
C3	0.781	-0.957	0.118
C4	-0.439	-0.213	0.576
C5	-1.557	-0.201	-0.482
C6	-2.825	0.505	0.003
H7	1.641	1.643	0.277
H8	3.273	1.068	0.655
H9	2.806	1.335	-1.019
H10	2.756	-1.155	-0.499
H11	0.636	-2.028	-0.030
H12	-0.194	0.819	0.850
H13	-0.830	-0.689	1.488
H14	-1.178	0.287	-1.388
H15	-1.793	-1.235	-0.766
H16	-3.602	0.505	-0.768
H17	-3.235	0.013	0.892
H18	-2.617	1.548	0.269

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5000	2.5483	3.1736	4.1857	5.2832	1.0924	1.0978	1.0977	2.1962	3.4994	2.7859	3.9753	3.9155	4.8248	6.1003	5.8298	5.0976
C2	1.5000		1.3388	2.5504	3.5727	4.9137	2.1723	2.1509	2.1488	1.0905	2.0794	2.7237	3.2742	3.4806	3.9114	5.7087	5.3512	5.0437
C3	2.5483	1.3388		1.5004	2.5290	3.8920	2.7430	3.2560	3.2634	2.0792	1.0910	2.1542	2.1315	2.7660	2.7353	4.7045	4.2028	4.2240
C4	3.1736	2.5504	1.5004		1.5397	2.5566	2.8032	3.9274	3.9336	3.5004	2.1952	1.0953	1.1000	2.1579	2.1636	3.5116	2.8227	2.8178
C5	4.1857	3.5727	2.5290	1.5397		1.5294	3.7688	5.1218	4.6571	4.4177	2.8904	2.1617	2.1555	1.0971	1.0978	2.1825	2.1788	2.1785
C6	5.2832	4.9137	3.8920	2.5566	1.5294		4.6163	6.1581	5.7826	5.8440	4.2890	2.7816	2.7586	2.1664	2.1639	1.0950	1.0963	1.0962
H7	1.0924	2.1723	2.7430	2.8032	3.7688	4.6163		1.7709	1.7701	3.1101	3.8184	2.0912	3.6064	3.5440	4.6001	5.4661	5.1775	4.2590
H8	1.0978	2.1509	3.2560	3.9274	5.1218	6.1581	1.7709		1.7582	2.5574	4.1243	3.4813	4.5402	4.9595	5.7434	7.0435	6.5970	5.9221
H9	1.0977	2.1488	3.2634	3.9336	4.6571	5.7826	1.7701	1.7582		2.5441	4.1233	3.5723	4.8583	4.1365	5.2746	6.4669	6.4727	5.5782
H10	2.1962	1.0905	2.0792	3.5004	4.4177	5.8440	3.1101	2.5574	2.5441		2.3407	3.7974	4.1263	4.2833	4.5577	6.5771	6.2603	6.0636
H11	3.4994	2.0794	1.0910	2.1952	2.8904	4.2890	3.8184	4.1243	4.1233	2.3407		3.0937	2.4993	3.2399	2.6595	4.9928	4.4721	4.8438
H12	2.7859	2.7237	2.1542	1.0953	2.1617	2.7816	2.0912	3.4813	3.5723	3.7974	3.0937		1.7563	2.5026	3.0640	3.7861	3.1462	2.5964
H13	3.9753	3.2742	2.1315	1.1000	2.1555	2.7586	3.6064	4.5402	4.8583	4.1263	2.4993	1.7563		3.0571	2.5115	3.7686	2.5750	3.1118
H14	3.9155	3.4806	2.7660	2.1579	1.0971	2.1664	3.5440	4.9595	4.1365	4.2833	3.2399	2.5026	3.0571		1.7549	2.5118	3.0831	2.5313
H15	4.8248	3.9114	2.7353	2.1636	1.0978	2.1639	4.6001	5.7434	5.2746	4.5577	2.6595	3.0640	2.5115	1.7549		2.5102	2.5271	3.0813
H16	6.1003	5.7087	4.7045	3.5116	2.1825	1.0950	5.4661	7.0435	6.4669	6.5771	4.9928	3.7861	3.7686	2.5118	2.5102		1.7704	1.7702
H17	5.8298	5.3512	4.2028	2.8227	2.1788	1.0963	5.1775	6.5970	6.4727	6.2603	4.4721	3.1462	2.5750	3.0831	2.5271	1.7704		1.7684
H18	5.0976	5.0437	4.2240	2.8178	2.1785	1.0962	4.2590	5.9221	5.5782	6.0636	4.8438	2.5964	3.1118	2.5313	3.0813	1.7702	1.7684

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.620	C1	C2	H10	115.028
C2	C1	H7	112.906	C2	C1	H8	110.827
C2	C1	H9	110.668	C2	C3	C4	127.773
C2	C3	H11	117.327	C3	C2	H10	117.352
C3	C4	C5	112.576	C3	C4	H12	111.220
C3	C4	H13	109.132	C4	C3	H11	114.878
C4	C5	C6	112.818	C4	C5	H14	108.685
C4	C5	H15	109.088	C5	C4	H12	109.083
C5	C4	H13	108.333	C5	C6	H16	111.449
C5	C6	H17	111.083	C5	C6	H18	111.055
C6	C5	H14	110.047	C6	C5	H15	109.808
H7	C1	H8	107.905	H7	C1	H9	107.850
H8	C1	H9	106.411	H12	C4	H13	106.261
H14	C5	H16	94.097	H16	C6	H17	107.788
H16	C6	H18	107.772	H17	C6	H18	107.517

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.372
2	C	-0.239
3	C	-0.362
4	C	0.181
5	C	-0.044
6	C	-0.604
7	H	0.233
8	H	0.087
9	H	0.083
10	H	0.245
11	H	0.139
12	H	0.037
13	H	0.033
14	H	0.105
15	H	0.082
16	H	0.094
17	H	0.149
18	H	0.153

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

	x	y	z	Total
	-0.092	0.258	-0.030	0.275
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.639	1.024	-0.523
y	1.024	-39.783	0.038
z	-0.523	0.038	-41.515

Traceless
	x	y	z
x	1.010	1.024	-0.523
y	1.024	0.794	0.038
z	-0.523	0.038	-1.804

Polar
3z²-r²	-3.607
x²-y²	0.144
xy	1.024
xz	-0.523
yz	0.038

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

	x	y	z
x	15.219	0.581	-0.474
y	0.581	11.107	0.064
z	-0.474	0.064	9.904

<r²> (average value of r²) Å²

<r²>	260.025
(<r²>)^1/2	16.125

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

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 ((Z)-hex-2-ene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)