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 B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-235.947536
Energy at 298.15K
HF Energy	-235.947536
Nuclear repulsion energy	229.011448

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3027	41.40
2	A'	3122	3005	8.97
3	A'	3104	2988	9.19
4	A'	3089	2973	40.17
5	A'	3023	2910	40.68
6	A'	3017	2904	30.95
7	A'	3014	2901	30.24
8	A'	2998	2885	7.64
9	A'	1718	1654	4.90
10	A'	1510	1453	4.66
11	A'	1494	1438	0.43
12	A'	1490	1435	6.30
13	A'	1478	1423	1.71
14	A'	1438	1385	6.79
15	A'	1416	1363	2.58
16	A'	1409	1357	2.88
17	A'	1383	1331	0.06
18	A'	1306	1257	9.22
19	A'	1279	1231	1.08
20	A'	1157	1114	0.18
21	A'	1087	1046	1.20
22	A'	1058	1019	2.51
23	A'	997	959	5.66
24	A'	921	886	3.90
25	A'	904	870	5.01
26	A'	598	576	4.27
27	A'	394	380	0.10
28	A'	287	276	0.06
29	A'	137	132	0.04
30	A"	3082	2966	58.72
31	A"	3054	2940	17.05
32	A"	3044	2931	24.21
33	A"	3015	2902	4.93
34	A"	1499	1443	7.09
35	A"	1486	1430	4.55
36	A"	1329	1280	0.39
37	A"	1262	1215	0.09
38	A"	1117	1075	0.53
39	A"	1064	1024	1.99
40	A"	1005	968	0.24
41	A"	884	851	3.66
42	A"	752	724	0.43
43	A"	668	643	36.56
44	A"	414	399	0.09
45	A"	231	222	0.01
46	A"	120	115	0.40
47	A"	96	93	0.08
48	A"	63i	61i	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36016.3 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 34669.3 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/Def2TZVPP

A	B	C
0.34457	0.04648	0.04222

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.827	-2.100	0.000
C2	0.330	-2.089	0.000
C3	-0.452	-1.013	0.000
C4	0.000	0.425	0.000
C5	-1.161	1.421	0.000
C6	-0.702	2.876	0.000
H7	2.252	-1.097	0.000
H8	2.214	-2.628	0.876
H9	2.214	-2.628	-0.876
H10	-0.148	-3.064	0.000
H11	-1.527	-1.172	0.000
H12	0.636	0.618	-0.871
H13	0.636	0.618	0.871
H14	-1.793	1.236	0.874
H15	-1.793	1.236	-0.874
H16	-1.549	3.563	0.000
H17	-0.095	3.098	0.881
H18	-0.095	3.098	-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		1.4974	2.5253	3.1166	4.6184	5.5816	1.0891	1.0937	1.0937	2.1980	3.4797	3.0927	3.0927	4.9999	4.9999	6.5927	5.6118	5.6118
C2	1.4974		1.3305	2.5361	3.8144	5.0716	2.1637	2.1465	2.1465	1.0854	2.0708	2.8609	2.8609	4.0411	4.0411	5.9564	5.2793	5.2793
C3	2.5253	1.3305		1.5078	2.5358	3.8973	2.7062	3.2380	3.2380	2.0733	1.0857	2.1461	2.1461	2.7606	2.7606	4.7057	4.2201	4.2201
C4	3.1166	2.5361	1.5078		1.5301	2.5495	2.7186	3.8717	3.8717	3.4923	2.2091	1.0960	1.0960	2.1534	2.1534	3.4993	2.8164	2.8164
C5	4.6184	3.8144	2.5358	1.5301		1.5256	4.2423	5.3439	5.3439	4.5985	2.6187	2.1530	2.1530	1.0943	1.0943	2.1763	2.1737	2.1737
C6	5.5816	5.0716	3.8973	2.5495	1.5256		4.9511	6.2899	6.2899	5.9659	4.1310	2.7654	2.7654	2.1552	2.1552	1.0908	1.0924	1.0924
H7	1.0891	2.1637	2.7062	2.7186	4.2423	4.9511		1.7642	1.7642	3.1034	3.7797	2.5128	2.5128	4.7513	4.7513	6.0139	4.8878	4.8878
H8	1.0937	2.1465	3.2380	3.8717	5.3439	6.2899	1.7642		1.7523	2.5566	4.1084	4.0101	3.6092	5.5666	5.8353	7.2975	6.1744	6.4196
H9	1.0937	2.1465	3.2380	3.8717	5.3439	6.2899	1.7642	1.7523		2.5566	4.1084	3.6092	4.0101	5.8353	5.5666	7.2975	6.4196	6.1744
H10	2.1980	1.0854	2.0733	3.4923	4.5985	5.9659	3.1034	2.5566	2.5566		2.3412	3.8643	3.8643	4.6864	4.6864	6.7734	6.2254	6.2254
H11	3.4797	2.0708	1.0857	2.2091	2.6187	4.1310	3.7797	4.1084	4.1084	2.3412		2.9394	2.9394	2.5754	2.5754	4.7346	4.5890	4.5890
H12	3.0927	2.8609	2.1461	1.0960	2.1530	2.7654	2.5128	4.0101	3.6092	3.8643	2.9394		1.7429	3.0545	2.5066	3.7690	3.1237	2.5859
H13	3.0927	2.8609	2.1461	1.0960	2.1530	2.7654	2.5128	3.6092	4.0101	3.8643	2.9394	1.7429		2.5066	3.0545	3.7690	2.5859	3.1237
H14	4.9999	4.0411	2.7606	2.1534	1.0943	2.1552	4.7513	5.5666	5.8353	4.6864	2.5754	3.0545	2.5066		1.7481	2.4974	2.5201	3.0710
H15	4.9999	4.0411	2.7606	2.1534	1.0943	2.1552	4.7513	5.8353	5.5666	4.6864	2.5754	2.5066	3.0545	1.7481		2.4974	3.0710	2.5201
H16	6.5927	5.9564	4.7057	3.4993	2.1763	1.0908	6.0139	7.2975	7.2975	6.7734	4.7346	3.7690	3.7690	2.4974	2.4974		1.7622	1.7622
H17	5.6118	5.2793	4.2201	2.8164	2.1737	1.0924	4.8878	6.1744	6.4196	6.2254	4.5890	3.1237	2.5859	2.5201	3.0710	1.7622		1.7620
H18	5.6118	5.2793	4.2201	2.8164	2.1737	1.0924	4.8878	6.4196	6.1744	6.2254	4.5890	2.5859	3.1237	3.0710	2.5201	1.7622	1.7620

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	126.403	C1	C2	H10	115.721
C2	C1	H7	112.594	C2	C1	H8	110.913
C2	C1	H9	110.913	C2	C3	C4	126.529
C2	C3	H11	117.616	C3	C2	H10	117.876
C3	C4	C5	113.165	C3	C4	H12	110.009
C3	C4	H13	110.009	C4	C3	H11	115.855
C4	C5	C6	113.091	C4	C5	H14	109.145
C4	C5	H15	109.145	C5	C4	H12	109.012
C5	C4	H13	109.012	C5	C6	H16	111.485
C5	C6	H17	111.180	C5	C6	H18	111.180
C6	C5	H14	109.598	C6	C5	H15	109.598
H7	C1	H8	107.846	H7	C1	H9	107.846
H8	C1	H9	106.466	H12	C4	H13	105.329
H14	C5	H16	93.654	H16	C6	H17	107.646
H16	C6	H18	107.646	H17	C6	H18	107.511

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.222
2	C	-0.124
3	C	-0.165
4	C	-0.047
5	C	-0.083
6	C	-0.265
7	H	0.067
8	H	0.086
9	H	0.086
10	H	0.095
11	H	0.093
12	H	0.065
13	H	0.065
14	H	0.059
15	H	0.059
16	H	0.083
17	H	0.073
18	H	0.073

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

	x	y	z	Total
	0.235	0.140	0.000	0.273
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.597	-0.837	0.000
y	-0.837	-40.037	0.000
z	0.000	0.000	-41.416

Traceless
	x	y	z
x	1.129	-0.837	0.000
y	-0.837	0.469	0.000
z	0.000	0.000	-1.598

Polar
3z²-r²	-3.197
x²-y²	0.440
xy	-0.837
xz	0.000
yz	0.000

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

	x	y	z
x	11.397	-1.875	0.000
y	-1.875	13.643	0.000
z	0.000	0.000	8.740

<r²> (average value of r²) Å²

<r²>	274.961
(<r²>)^1/2	16.582

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-235.949150
Energy at 298.15K	-235.961411
HF Energy	-235.949150
Nuclear repulsion energy	230.025911

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3021	50.38
2	A	3116	3000	12.77
3	A	3108	2991	11.57
4	A	3089	2973	39.26
5	A	3084	2969	62.09
6	A	3066	2951	9.55
7	A	3055	2941	19.50
8	A	3042	2928	9.52
9	A	3023	2910	38.55
10	A	3019	2906	26.37
11	A	3018	2905	25.57
12	A	2995	2883	19.51
13	A	1724	1660	3.13
14	A	1511	1455	7.17
15	A	1501	1445	7.18
16	A	1497	1441	4.54
17	A	1493	1438	0.84
18	A	1485	1430	4.79
19	A	1484	1428	1.27
20	A	1442	1388	10.41
21	A	1416	1363	1.66
22	A	1411	1358	3.25
23	A	1380	1328	0.41
24	A	1328	1278	0.03
25	A	1309	1260	2.66
26	A	1297	1248	1.34
27	A	1259	1212	0.19
28	A	1175	1131	0.44
29	A	1114	1073	0.50
30	A	1067	1027	1.66
31	A	1066	1026	2.14
32	A	1049	1010	2.92
33	A	1016	978	0.63
34	A	998	961	7.46
35	A	916	882	3.86
36	A	899	865	5.96
37	A	876	843	3.93
38	A	753	724	2.00
39	A	717	691	32.37
40	A	575	554	6.69
41	A	473	455	0.87
42	A	367	354	0.00
43	A	286	275	0.03
44	A	241	232	0.00
45	A	202	194	0.03
46	A	135	130	0.29
47	A	93	89	0.02
48	A	55	53	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36180.5 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 34827.3 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/Def2TZVPP

A	B	C
0.28856	0.04918	0.04538

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.496	0.937	-0.080
C2	1.997	-0.475	-0.135
C3	0.773	-0.924	0.138
C4	-0.435	-0.134	0.550
C5	-1.595	-0.248	-0.453
C6	-2.850	0.501	-0.007
H7	1.725	1.650	0.208
H8	3.319	1.029	0.634
H9	2.891	1.245	-1.052
H10	2.738	-1.211	-0.433
H11	0.605	-1.993	0.040
H12	-0.186	0.919	0.695
H13	-0.784	-0.501	1.522
H14	-1.261	0.132	-1.423
H15	-1.833	-1.304	-0.608
H16	-3.655	0.404	-0.737
H17	-3.220	0.117	0.947
H18	-2.648	1.566	0.124

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4990	2.5455	3.1835	4.2749	5.3640	1.0882	1.0934	1.0933	2.1907	3.4891	2.7918	3.9234	4.0703	4.9029	6.2086	5.8645	5.1860
C2	1.4990		1.3323	2.5498	3.6130	4.9461	2.1695	2.1453	2.1446	1.0859	2.0666	2.7201	3.2377	3.5558	3.9470	5.7518	5.3605	5.0805
C3	2.5455	1.3323		1.5007	2.5319	3.8953	2.7448	3.2472	3.2568	2.0668	1.0867	2.1502	2.1257	2.7724	2.7366	4.7046	4.2041	4.2308
C4	3.1835	2.5498	1.5007		1.5375	2.5583	2.8222	3.9312	3.9409	3.4922	2.1905	1.0912	1.0963	2.1552	2.1594	3.5091	2.8238	2.8229
C5	4.2749	3.6130	2.5319	1.5375		1.5282	3.8803	5.1920	4.7653	4.4384	2.8510	2.1592	2.1504	1.0931	1.0940	2.1796	2.1755	2.1754
C6	5.3640	4.9461	3.8953	2.5583	1.5282		4.7220	6.2247	5.8827	5.8598	4.2614	2.7862	2.7586	2.1599	2.1572	1.0910	1.0922	1.0921
H7	1.0882	2.1695	2.7448	2.8222	3.8803	4.7220		1.7627	1.7633	3.1017	3.8144	2.1036	3.5566	3.7257	4.6955	5.6024	5.2292	4.3747
H8	1.0934	2.1453	3.2472	3.9312	5.1920	6.2247	1.7627		1.7521	2.5487	4.1050	3.5076	4.4686	5.1004	5.7903	7.1349	6.6095	6.0128
H9	1.0933	2.1446	3.2568	3.9409	4.7653	5.8827	1.7633	1.7521		2.5375	4.1110	3.5536	4.8147	4.3151	5.3862	6.6073	6.5274	5.6716
H10	2.1907	1.0859	2.0668	3.4922	4.4384	5.8598	3.1017	2.5487	2.5375		2.3202	3.7894	4.0907	4.3331	4.5750	6.6009	6.2578	6.0854
H11	3.4891	2.0666	1.0867	2.1905	2.8510	4.2614	3.8144	4.1050	4.1110	2.3202		3.0874	2.5208	3.1837	2.6149	4.9497	4.4613	4.8226
H12	2.7918	2.7201	2.1502	1.0912	2.1592	2.7862	2.1036	3.5076	3.5536	3.7894	3.0874		1.7483	2.5020	3.0576	3.7877	3.1475	2.6088
H13	3.9234	3.2377	2.1257	1.0963	2.1504	2.7586	3.5566	4.4686	4.8147	4.0907	2.5208	1.7483		3.0498	2.5064	3.7638	2.5778	3.1149
H14	4.0703	3.5558	2.7724	2.1552	1.0931	2.1599	3.7257	5.1004	4.3151	4.3331	3.1837	2.5020	3.0498		1.7470	2.5049	3.0739	2.5245
H15	4.9029	3.9470	2.7366	2.1594	1.0940	2.1572	4.6955	5.7903	5.3862	4.5750	2.6149	3.0576	2.5064	1.7470		2.5013	2.5216	3.0721
H16	6.2086	5.7518	4.7046	3.5091	2.1796	1.0910	5.6024	7.1349	6.6073	6.6009	4.9497	3.7877	3.7638	2.5049	2.5013		1.7625	1.7619
H17	5.8645	5.3605	4.2041	2.8238	2.1755	1.0922	5.2292	6.6095	6.5274	6.2578	4.4613	3.1475	2.5778	3.0739	2.5216	1.7625		1.7617
H18	5.1860	5.0805	4.2308	2.8229	2.1754	1.0921	4.3747	6.0128	5.6716	6.0854	4.8226	2.6088	3.1149	2.5245	3.0721	1.7619	1.7617

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	127.978	C1	C2	H10	114.943
C2	C1	H7	113.016	C2	C1	H8	110.717
C2	C1	H9	110.670	C2	C3	C4	128.231
C2	C3	H11	117.011	C3	C2	H10	117.079
C3	C4	C5	112.882	C3	C4	H12	111.132
C3	C4	H13	108.881	C4	C3	H11	114.750
C4	C5	C6	113.122	C4	C5	H14	108.851
C4	C5	H15	109.132	C5	C4	H12	109.271
C5	C4	H13	108.295	C5	C6	H16	111.551
C5	C6	H17	111.152	C5	C6	H18	111.147
C6	C5	H14	109.858	C6	C5	H15	109.598
H7	C1	H8	107.799	H7	C1	H9	107.864
H8	C1	H9	106.500	H12	C4	H13	106.116
H14	C5	H16	93.958	H16	C6	H17	107.663
H16	C6	H18	107.622	H17	C6	H18	107.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.220
2	C	-0.121
3	C	-0.153
4	C	-0.054
5	C	-0.073
6	C	-0.261
7	H	0.069
8	H	0.087
9	H	0.086
10	H	0.095
11	H	0.090
12	H	0.046
13	H	0.064
14	H	0.063
15	H	0.053
16	H	0.083
17	H	0.073
18	H	0.073

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

	x	y	z	Total
	-0.064	0.228	-0.018	0.238
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.608	0.900	-0.522
y	0.900	-39.855	-0.051
z	-0.522	-0.051	-41.619

Traceless
	x	y	z
x	1.129	0.900	-0.522
y	0.900	0.758	-0.051
z	-0.522	-0.051	-1.888

Polar
3z²-r²	-3.775
x²-y²	0.247
xy	0.900
xz	-0.522
yz	-0.051

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

	x	y	z
x	14.502	0.596	-0.505
y	0.596	10.317	0.014
z	-0.505	0.014	9.095

<r²> (average value of r²) Å²

<r²>	263.719
(<r²>)^1/2	16.239

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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