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 TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-235.950229
Energy at 298.15K
HF Energy	-235.950229
Nuclear repulsion energy	229.004315

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3037	48.83
2	A'	3112	3013	12.25
3	A'	3097	2999	9.11
4	A'	3086	2988	44.73
5	A'	3017	2922	41.27
6	A'	3010	2915	34.61
7	A'	3009	2913	32.05
8	A'	2992	2898	9.69
9	A'	1712	1658	4.61
10	A'	1517	1469	3.32
11	A'	1501	1454	0.18
12	A'	1497	1450	5.60
13	A'	1482	1435	1.14
14	A'	1435	1389	6.61
15	A'	1416	1371	1.50
16	A'	1407	1362	2.43
17	A'	1376	1332	0.20
18	A'	1296	1255	11.59
19	A'	1269	1229	1.60
20	A'	1156	1119	0.24
21	A'	1082	1047	1.01
22	A'	1055	1021	2.13
23	A'	992	961	5.12
24	A'	920	891	3.99
25	A'	897	868	4.67
26	A'	588	569	4.51
27	A'	383	371	0.12
28	A'	272	264	0.05
29	A'	130	126	0.04
30	A"	3080	2982	65.35
31	A"	3049	2953	19.87
32	A"	3043	2946	26.79
33	A"	3011	2916	6.49
34	A"	1508	1460	6.09
35	A"	1495	1447	3.62
36	A"	1327	1285	0.33
37	A"	1259	1219	0.06
38	A"	1110	1075	0.58
39	A"	1060	1026	2.11
40	A"	1001	969	0.19
41	A"	873	845	3.57
42	A"	740	717	0.53
43	A"	662	641	33.28
44	A"	408	395	0.09
45	A"	227	220	0.01
46	A"	124	120	0.46
47	A"	99	96	0.01
48	A"	65i	63i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35924.9 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 34786.1 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 TPSSh/cc-pVTZ

A	B	C
0.34249	0.04665	0.04234

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.857	-2.080	0.000
C2	0.356	-2.088	0.000
C3	-0.439	-1.018	0.000
C4	0.000	0.429	0.000
C5	-1.181	1.405	0.000
C6	-0.743	2.870	0.000
H7	2.264	-1.068	0.000
H8	2.247	-2.604	0.879
H9	2.247	-2.604	-0.879
H10	-0.107	-3.072	0.000
H11	-1.514	-1.183	0.000
H12	0.629	0.630	-0.875
H13	0.629	0.630	0.875
H14	-1.807	1.209	0.877
H15	-1.807	1.209	-0.877
H16	-1.603	3.542	0.000
H17	-0.139	3.099	0.883
H18	-0.139	3.099	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5006	2.5297	3.1216	4.6232	5.5904	1.0906	1.0946	1.0946	2.1997	3.4884	3.1008	3.1008	5.0007	5.0007	6.6014	5.6197	5.6197
C2	1.5006		1.3332	2.5422	3.8161	5.0775	2.1630	2.1476	2.1476	1.0874	2.0779	2.8677	2.8677	4.0391	4.0391	5.9610	5.2843	5.2843
C3	2.5297	1.3332		1.5123	2.5339	3.8990	2.7033	3.2405	3.2405	2.0807	1.0877	2.1494	2.1494	2.7562	2.7562	4.7060	4.2207	4.2207
C4	3.1216	2.5422	1.5123		1.5319	2.5505	2.7141	3.8754	3.8754	3.5027	2.2117	1.0961	1.0961	2.1543	2.1543	3.5013	2.8149	2.8149
C5	4.6232	3.8161	2.5339	1.5319		1.5287	4.2406	5.3471	5.3471	4.6039	2.6090	2.1548	2.1548	1.0949	1.0949	2.1782	2.1756	2.1756
C6	5.5904	5.0775	3.8990	2.5505	1.5287		4.9539	6.2978	6.2978	5.9751	4.1249	2.7683	2.7683	2.1586	2.1586	1.0924	1.0934	1.0934
H7	1.0906	2.1630	2.7033	2.7141	4.2406	4.9539		1.7693	1.7693	3.1037	3.7797	2.5140	2.5140	4.7458	4.7458	6.0171	4.8903	4.8903
H8	1.0946	2.1476	3.2405	3.8754	5.3471	6.2978	1.7693		1.7570	2.5552	4.1153	4.0183	3.6154	5.5648	5.8350	7.3050	6.1814	6.4274
H9	1.0946	2.1476	3.2405	3.8754	5.3471	6.2978	1.7693	1.7570		2.5552	4.1153	3.6154	4.0183	5.8350	5.5648	7.3050	6.4274	6.1814
H10	2.1997	1.0874	2.0807	3.5027	4.6039	5.9751	3.1037	2.5552	2.5552		2.3559	3.8737	3.8737	4.6885	4.6885	6.7809	6.2333	6.2333
H11	3.4884	2.0779	1.0877	2.2117	2.6090	4.1249	3.7797	4.1153	4.1153	2.3559		2.9399	2.9399	2.5637	2.5637	4.7254	4.5826	4.5826
H12	3.1008	2.8677	2.1494	1.0961	2.1548	2.7683	2.5140	4.0183	3.6154	3.8737	2.9399		1.7502	3.0557	2.5038	3.7724	3.1267	2.5859
H13	3.1008	2.8677	2.1494	1.0961	2.1548	2.7683	2.5140	3.6154	4.0183	3.8737	2.9399	1.7502		2.5038	3.0557	3.7724	2.5859	3.1267
H14	5.0007	4.0391	2.7562	2.1543	1.0949	2.1586	4.7458	5.5648	5.8350	4.6885	2.5637	3.0557	2.5038		1.7532	2.5008	2.5207	3.0739
H15	5.0007	4.0391	2.7562	2.1543	1.0949	2.1586	4.7458	5.8350	5.5648	4.6885	2.5637	2.5038	3.0557	1.7532		2.5008	3.0739	2.5207
H16	6.6014	5.9610	4.7060	3.5013	2.1782	1.0924	6.0171	7.3050	7.3050	6.7809	4.7254	3.7724	3.7724	2.5008	2.5008		1.7661	1.7661
H17	5.6197	5.2843	4.2207	2.8149	2.1756	1.0934	4.8903	6.1814	6.4274	6.2333	4.5826	3.1267	2.5859	2.5207	3.0739	1.7661		1.7652
H18	5.6197	5.2843	4.2207	2.8149	2.1756	1.0934	4.8903	6.4274	6.1814	6.2333	4.5826	2.5859	3.1267	3.0739	2.5207	1.7661	1.7652

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	126.324	C1	C2	H10	115.487
C2	C1	H7	112.204	C2	C1	H8	110.714
C2	C1	H9	110.714	C2	C3	C4	126.498
C2	C3	H11	117.903	C3	C2	H10	118.189
C3	C4	C5	112.680	C3	C4	H12	109.958
C3	C4	H13	109.958	C4	C3	H11	115.599
C4	C5	C6	112.888	C4	C5	H14	109.061
C4	C5	H15	109.061	C5	C4	H12	109.028
C5	C4	H13	109.028	C5	C6	H16	111.327
C5	C6	H17	111.051	C5	C6	H18	111.051
C6	C5	H14	109.622	C6	C5	H15	109.622
H7	C1	H8	108.123	H7	C1	H9	108.123
H8	C1	H9	106.757	H12	C4	H13	105.959
H14	C5	H16	93.732	H16	C6	H17	107.801
H16	C6	H18	107.801	H17	C6	H18	107.646

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.206
2	C	-0.100
3	C	-0.149
4	C	-0.057
5	C	-0.116
6	C	-0.232
7	H	0.071
8	H	0.079
9	H	0.079
10	H	0.087
11	H	0.081
12	H	0.064
13	H	0.064
14	H	0.063
15	H	0.063
16	H	0.075
17	H	0.067
18	H	0.067

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

	x	y	z	Total
	0.223	0.135	0.000	0.261
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	11.299	-1.888	0.000
y	-1.888	13.548	0.000
z	0.000	0.000	8.372

<r²> (average value of r²) Å²

<r²>	274.010
(<r²>)^1/2	16.553

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-235.952084
Energy at 298.15K	-235.964302
HF Energy	-235.952084
Nuclear repulsion energy	230.069257

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3032	57.69
2	A	3109	3010	16.76
3	A	3099	3001	11.72
4	A	3086	2988	44.32
5	A	3082	2984	66.73
6	A	3060	2963	12.68
7	A	3051	2955	23.21
8	A	3039	2943	8.84
9	A	3018	2922	40.63
10	A	3014	2918	22.85
11	A	3012	2916	34.39
12	A	2992	2897	22.27
13	A	1719	1665	2.94
14	A	1518	1470	4.94
15	A	1510	1462	6.18
16	A	1504	1456	4.00
17	A	1500	1452	0.69
18	A	1492	1445	4.58
19	A	1487	1440	0.42
20	A	1440	1394	9.95
21	A	1415	1370	0.91
22	A	1409	1364	3.47
23	A	1372	1329	0.75
24	A	1325	1283	0.06
25	A	1299	1258	3.31
26	A	1289	1248	2.45
27	A	1255	1216	0.15
28	A	1173	1136	0.46
29	A	1110	1075	0.62
30	A	1063	1029	2.50
31	A	1057	1023	1.82
32	A	1046	1013	2.27
33	A	1013	981	0.41
34	A	995	963	7.17
35	A	913	884	3.72
36	A	892	863	5.91
37	A	866	839	3.70
38	A	740	716	2.15
39	A	713	690	29.88
40	A	563	545	6.99
41	A	466	452	0.80
42	A	355	344	0.01
43	A	280	271	0.03
44	A	238	231	0.01
45	A	194	188	0.05
46	A	136	132	0.26
47	A	90	87	0.03
48	A	57	55	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36092.0 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 34947.9 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 TPSSh/cc-pVTZ

A	B	C
0.28580	0.04947	0.04559

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.480	0.945	-0.078
C2	1.996	-0.474	-0.137
C3	0.773	-0.931	0.136
C4	-0.434	-0.140	0.554
C5	-1.588	-0.247	-0.457
C6	-2.841	0.503	-0.005
H7	1.695	1.645	0.211
H8	3.301	1.041	0.640
H9	2.872	1.257	-1.051
H10	2.749	-1.200	-0.438
H11	0.602	-2.001	0.037
H12	-0.179	0.912	0.703
H13	-0.785	-0.517	1.523
H14	-1.250	0.140	-1.423
H15	-1.829	-1.303	-0.616
H16	-3.644	0.412	-0.741
H17	-3.213	0.112	0.946
H18	-2.634	1.568	0.132

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5008	2.5453	3.1730	4.2554	5.3397	1.0902	1.0946	1.0944	2.1915	3.4959	2.7710	3.9191	4.0460	4.8901	6.1823	5.8433	5.1556
C2	1.5008		1.3338	2.5485	3.6050	4.9369	2.1689	2.1455	2.1445	1.0878	2.0750	2.7125	3.2392	3.5455	3.9433	5.7409	5.3523	5.0676
C3	2.5453	1.3338		1.5023	2.5277	3.8907	2.7373	3.2458	3.2557	2.0752	1.0886	2.1502	2.1267	2.7692	2.7339	4.6986	4.1985	4.2249
C4	3.1730	2.5485	1.5023		1.5374	2.5536	2.8000	3.9185	3.9314	3.4983	2.1920	1.0930	1.0971	2.1569	2.1604	3.5046	2.8173	2.8168
C5	4.2554	3.6050	2.5277	1.5374		1.5295	3.8478	5.1731	4.7436	4.4399	2.8484	2.1621	2.1528	1.0940	1.0949	2.1779	2.1767	2.1766
C6	5.3397	4.9369	3.8907	2.5536	1.5295		4.6830	6.1993	5.8566	5.8598	4.2579	2.7852	2.7571	2.1615	2.1590	1.0924	1.0934	1.0933
H7	1.0902	2.1689	2.7373	2.8000	3.8478	4.6830		1.7681	1.7685	3.1023	3.8109	2.0717	3.5424	3.6894	4.6691	5.5617	5.1940	4.3306
H8	1.0946	2.1455	3.2458	3.9185	5.1731	6.1993	1.7681		1.7571	2.5470	4.1118	3.4828	4.4617	5.0773	5.7787	7.1085	6.5867	5.9797
H9	1.0944	2.1445	3.2557	3.9314	4.7436	5.8566	1.7685	1.7571		2.5349	4.1172	3.5357	4.8108	4.2869	5.3707	6.5774	6.5051	5.6399
H10	2.1915	1.0878	2.0752	3.4983	4.4399	5.8598	3.1023	2.5470	2.5349		2.3405	3.7858	4.0988	4.3313	4.5829	6.5997	6.2590	6.0795
H11	3.4959	2.0750	1.0886	2.1920	2.8484	4.2579	3.8109	4.1118	4.1172	2.3405		3.0888	2.5171	3.1854	2.6121	4.9450	4.4546	4.8187
H12	2.7710	2.7125	2.1502	1.0930	2.1621	2.7852	2.0717	3.4828	3.5357	3.7858	3.0888		1.7553	2.5027	3.0613	3.7869	3.1468	2.6046
H13	3.9191	3.2392	2.1267	1.0971	2.1528	2.7571	3.5424	4.4617	4.8108	4.0988	2.5171	1.7553		3.0533	2.5061	3.7624	2.5729	3.1140
H14	4.0460	3.5455	2.7692	2.1569	1.0940	2.1615	3.6894	5.0773	4.2869	4.3313	3.1854	2.5027	3.0533		1.7523	2.5035	3.0759	2.5240
H15	4.8901	3.9433	2.7339	2.1604	1.0949	2.1590	4.6691	5.7787	5.3707	4.5829	2.6121	3.0613	2.5061	1.7523		2.5001	2.5212	3.0744
H16	6.1823	5.7409	4.6986	3.5046	2.1779	1.0924	5.5617	7.1085	6.5774	6.5997	4.9450	3.7869	3.7624	2.5035	2.5001		1.7665	1.7659
H17	5.8433	5.3523	4.1985	2.8173	2.1767	1.0934	5.1940	6.5867	6.5051	6.2590	4.4546	3.1468	2.5729	3.0759	2.5212	1.7665		1.7653
H18	5.1556	5.0676	4.2249	2.8168	2.1766	1.0933	4.3306	5.9797	5.6399	6.0795	4.8187	2.6046	3.1140	2.5240	3.0744	1.7659	1.7653

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	127.674	C1	C2	H10	114.743
C2	C1	H7	112.698	C2	C1	H8	110.534
C2	C1	H9	110.468	C2	C3	C4	127.851
C2	C3	H11	117.517	C3	C2	H10	117.583
C3	C4	C5	112.516	C3	C4	H12	110.912
C3	C4	H13	108.806	C4	C3	H11	114.626
C4	C5	C6	112.738	C4	C5	H14	108.935
C4	C5	H15	109.164	C5	C4	H12	109.405
C5	C4	H13	108.444	C5	C6	H16	111.239
C5	C6	H17	111.079	C5	C6	H18	111.083
C6	C5	H14	109.840	C6	C5	H15	109.594
H7	C1	H8	108.046	H7	C1	H9	108.094
H8	C1	H9	106.778	H12	C4	H13	106.547
H14	C5	H16	93.938	H16	C6	H17	107.829
H16	C6	H18	107.786	H17	C6	H18	107.662

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.208
2	C	-0.109
3	C	-0.139
4	C	-0.071
5	C	-0.092
6	C	-0.229
7	H	0.073
8	H	0.080
9	H	0.079
10	H	0.087
11	H	0.080
12	H	0.057
13	H	0.061
14	H	0.064
15	H	0.058
16	H	0.075
17	H	0.067
18	H	0.067

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

	x	y	z	Total
	-0.070	0.216	-0.021	0.228
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	14.405	0.590	-0.546
y	0.590	10.218	0.046
z	-0.546	0.046	8.788

<r²> (average value of r²) Å²

<r²>	262.426
(<r²>)^1/2	16.200

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

using model chemistry: TPSSh/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: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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