CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-233.499742
Energy at 298.15K	-233.512054
HF Energy	-232.878564
Nuclear repulsion energy	229.223129

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 QCISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	2996	60.23
2	A	3099	2978	8.46
3	A	3091	2971	36.31
4	A	3077	2958	5.99
5	A	3026	2909	3.92
6	A	3023	2905	0.04
7	A	1701	1635	0.02
8	A	1582	1521	9.55
9	A	1577	1516	2.93
10	A	1572	1510	0.19
11	A	1470	1413	0.03
12	A	1389	1335	0.00
13	A	1344	1292	0.14
14	A	1321	1269	0.25
15	A	1124	1080	0.76
16	A	1112	1069	2.15
17	A	1010	971	0.67
18	A	978	940	0.35
19	A	833	801	1.89
20	A	789	759	0.35
21	A	526	506	0.50
22	A	322	309	0.00
23	A	214	205	0.01
24	A	194	186	0.04
25	A	32	30	0.00
26	B	3098	2977	71.71
27	B	3090	2970	6.53
28	B	3085	2965	3.20
29	B	3065	2945	3.45
30	B	3024	2906	25.90
31	B	3023	2905	56.87
32	B	1580	1518	2.39
33	B	1577	1516	7.28
34	B	1556	1495	2.21
35	B	1480	1423	6.97
36	B	1460	1404	1.88
37	B	1378	1325	3.39
38	B	1337	1285	0.26
39	B	1205	1158	0.11
40	B	1127	1083	8.15
41	B	1003	964	1.80
42	B	912	877	4.08
43	B	832	799	6.76
44	B	764	734	32.55
45	B	567	545	5.24
46	B	372	358	1.23
47	B	241	231	0.03
48	B	34	33	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36665.2 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 35238.9 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 QCISD/3-21G*

A	B	C
0.26236	0.05121	0.04881

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

Geometric Data calculated at QCISD/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.673	0.893
C2	-0.010	-0.673	0.893
C3	-0.010	1.600	-0.322
C4	0.010	-1.600	-0.322
C5	-1.366	2.369	-0.416
C6	1.366	-2.369	-0.416
H7	0.005	1.195	1.855
H8	-0.005	-1.195	1.855
H9	0.154	1.030	-1.247
H10	-0.154	-1.030	-1.247
H11	0.814	2.327	-0.234
H12	-0.814	-2.327	-0.234
H13	-1.365	3.061	-1.270
H14	-2.192	1.655	-0.538
H15	-1.541	2.947	0.504
H16	1.365	-3.061	-1.270
H17	2.192	-1.655	-0.538
H18	1.541	-2.947	0.504

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3468	1.5277	2.5772	2.5451	3.5782	1.0948	2.1014	2.1743	2.7402	2.1563	3.3088	3.5027	2.8030	2.7789	4.5233	3.4967	3.9494
C2	1.3468		2.5772	1.5277	3.5782	2.5451	2.1014	1.0948	2.7402	2.1743	3.3088	2.1563	4.5233	3.4967	3.9494	3.5027	2.8030	2.7789
C3	1.5277	2.5772		3.1994	1.5616	4.2010	2.2148	3.5424	1.0987	2.7917	1.1022	4.0089	2.2072	2.1937	2.1999	4.9510	3.9350	4.8738
C4	2.5772	1.5277	3.1994		4.2010	1.5616	3.5424	2.2148	2.7917	1.0987	4.0089	1.1022	4.9510	3.9350	4.8738	2.2072	2.1937	2.1999
C5	2.5451	3.5782	1.5616	4.2010		5.4684	2.9009	4.4390	2.1891	3.7032	2.1875	4.7312	1.0997	1.0990	1.1000	6.1377	5.3721	6.1273
C6	3.5782	2.5451	4.2010	1.5616	5.4684		4.4390	2.9009	3.7032	2.1891	4.7312	2.1875	6.1377	5.3721	6.1273	1.0997	1.0990	1.1000
H7	1.0948	2.1014	2.2148	3.5424	2.9009	4.4390		2.3891	3.1106	3.8213	2.5102	4.1756	3.8897	3.2812	2.6992	5.4523	4.3158	4.6187
H8	2.1014	1.0948	3.5424	2.2148	4.4390	2.9009	2.3891		3.8213	3.1106	4.1756	2.5102	5.4523	4.3158	4.6187	3.8897	3.2812	2.6992
H9	2.1743	2.7402	1.0987	2.7917	2.1891	3.7032	3.1106	3.8213		2.0835	1.7729	3.6378	2.5363	2.5293	3.1000	4.2672	3.4448	4.5613
H10	2.7402	2.1743	2.7917	1.0987	3.7032	2.1891	3.8213	3.1106	2.0835		3.6378	1.7729	4.2672	3.4448	4.5613	2.5363	2.5293	3.1000
H11	2.1563	3.3088	1.1022	4.0089	2.1875	4.7312	2.5102	4.1756	1.7729	3.6378		4.9300	2.5221	3.0952	2.5440	5.5143	4.2240	5.3741
H12	3.3088	2.1563	4.0089	1.1022	4.7312	2.1875	4.1756	2.5102	3.6378	1.7729	4.9300		5.5143	4.2240	5.3741	2.5221	3.0952	2.5440
H13	3.5027	4.5233	2.2072	4.9510	1.0997	6.1377	3.8897	5.4523	2.5363	4.2672	2.5221	5.5143		1.7884	1.7860	6.7037	5.9523	6.9053
H14	2.8030	3.4967	2.1937	3.9350	1.0990	5.3721	3.2812	4.3158	2.5293	3.4448	3.0952	4.2240	1.7884		1.7829	5.9523	5.4929	6.0156
H15	2.7789	3.9494	2.1999	4.8738	1.1000	6.1273	2.6992	4.6187	3.1000	4.5613	2.5440	5.3741	1.7860	1.7829		6.9053	6.0156	6.6500
H16	4.5233	3.5027	4.9510	2.2072	6.1377	1.0997	5.4523	3.8897	4.2672	2.5363	5.5143	2.5221	6.7037	5.9523	6.9053		1.7884	1.7860
H17	3.4967	2.8030	3.9350	2.1937	5.3721	1.0990	4.3158	3.2812	3.4448	2.5293	4.2240	3.0952	5.9523	5.4929	6.0156	1.7884		1.7829
H18	3.9494	2.7789	4.8738	2.1999	6.1273	1.1000	4.6187	2.6992	4.5613	3.1000	5.3741	2.5440	6.9053	6.0156	6.6500	1.7860	1.7829

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.309	C1	C2	H8	118.424
C1	C3	C5	110.934	C1	C3	H9	110.701
C1	C3	H11	109.084	C2	C1	C3	127.309
C2	C1	H7	118.424	C2	C4	C6	110.934
C2	C4	H10	110.701	C2	C4	H12	109.084
C3	C1	H7	114.233	C3	C5	H13	110.873
C3	C5	H14	109.852	C3	C5	H15	110.286
C4	C2	H8	114.233	C4	C6	H16	110.873
C4	C6	H17	109.852	C4	C6	H18	110.286
C5	C3	H9	109.518	C5	C3	H11	109.195
C6	C4	H10	109.518	C6	C4	H12	109.195
H9	C3	H11	107.326	H10	C4	H12	107.326
H13	C5	H14	108.853	H13	C5	H15	108.572
H14	C5	H15	108.346	H16	C6	H17	108.853
H16	C6	H18	108.572	H17	C6	H18	108.346

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: QCISD/3-21G*

States and conformations

	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-3-ene)

using model chemistry: QCISD/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)