CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.785746
Energy at 298.15K	-235.797848
HF Energy	-235.785746
Nuclear repulsion energy	230.892972

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	3076	3029	59.28
2	A	3048	3001	5.21
3	A	3044	2997	80.65
4	A	3019	2973	1.13
5	A	2974	2929	1.21
6	A	2958	2913	5.60
7	A	1675	1649	2.58
8	A	1480	1458	7.56
9	A	1468	1445	3.27
10	A	1462	1439	0.01
11	A	1376	1355	0.29
12	A	1316	1296	0.20
13	A	1277	1258	0.06
14	A	1250	1231	0.10
15	A	1065	1049	0.72
16	A	1052	1036	0.36
17	A	990	974	0.02
18	A	976	961	0.92
19	A	829	817	1.08
20	A	767	755	0.59
21	A	512	505	0.26
22	A	301	296	0.00
23	A	199	196	0.00
24	A	192	189	0.03
25	A	33	33	0.01
26	B	3054	3007	37.51
27	B	3047	3000	59.48
28	B	3041	2995	0.61
29	B	3009	2963	6.22
30	B	2974	2928	87.76
31	B	2957	2912	52.38
32	B	1476	1453	3.12
33	B	1468	1445	8.06
34	B	1449	1427	1.11
35	B	1413	1391	4.41
36	B	1374	1353	2.54
37	B	1301	1281	9.96
38	B	1264	1245	0.21
39	B	1154	1137	0.15
40	B	1072	1056	6.39
41	B	1006	991	4.11
42	B	891	877	7.95
43	B	798	786	4.95
44	B	734	723	34.36
45	B	554	545	4.93
46	B	355	350	1.37
47	B	229	225	0.03
48	B	14	14	0.11

Unscaled Zero Point Vibrational Energy (zpe) 35486.4 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 34943.4 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
0.27716	0.05115	0.04870

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.669	0.870
C2	-0.006	-0.669	0.870
C3	-0.006	1.589	-0.317
C4	0.006	-1.589	-0.317
C5	-1.301	2.415	-0.401
C6	1.301	-2.415	-0.401
H7	-0.001	1.173	1.838
H8	0.001	-1.173	1.838
H9	0.133	1.029	-1.247
H10	-0.133	-1.029	-1.247
H11	0.847	2.278	-0.241
H12	-0.847	-2.278	-0.241
H13	-1.268	3.116	-1.242
H14	-2.169	1.760	-0.532
H15	-1.456	2.994	0.516
H16	1.268	-3.116	-1.242
H17	2.169	-1.760	-0.532
H18	1.456	-2.994	0.516

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3387	1.5017	2.5512	2.5237	3.5782	1.0914	2.0814	2.1515	2.7179	2.1280	3.2628	3.4741	2.8075	2.7689	4.5146	3.5417	3.9559
C2	1.3387		2.5512	1.5017	3.5782	2.5237	2.0814	1.0914	2.7179	2.1515	3.2628	2.1280	4.5146	3.5417	3.9559	3.4741	2.8075	2.7689
C3	1.5017	2.5512		3.1775	1.5381	4.2120	2.1949	3.5035	1.0944	2.7810	1.0992	3.9577	2.1865	2.1801	2.1844	4.9609	3.9986	4.8819
C4	2.5512	1.5017	3.1775		4.2120	1.5381	3.5035	2.1949	2.7810	1.0944	3.9577	1.0992	4.9609	3.9986	4.8819	2.1865	2.1801	2.1844
C5	2.5237	3.5782	1.5381	4.2120		5.4853	2.8714	4.4250	2.1662	3.7333	2.1581	4.7170	1.0953	1.0948	1.0957	6.1556	5.4297	6.1395
C6	3.5782	2.5237	4.2120	1.5381	5.4853		4.4250	2.8714	3.7333	2.1662	4.7170	2.1581	6.1556	5.4297	6.1395	1.0953	1.0948	1.0957
H7	1.0914	2.0814	2.1949	3.5035	2.8714	4.4250		2.3466	3.0917	3.7931	2.5018	4.1167	3.8558	3.2648	2.6799	5.4307	4.3503	4.6084
H8	2.0814	1.0914	3.5035	2.1949	4.4250	2.8714	2.3466		3.7931	3.0917	4.1167	2.5018	5.4307	4.3503	4.6084	3.8558	3.2648	2.6799
H9	2.1515	2.7179	1.0944	2.7810	2.1662	3.7333	3.0917	3.7931		2.0753	1.7557	3.5930	2.5137	2.5192	3.0815	4.2973	3.5262	4.5872
H10	2.7179	2.1515	2.7810	1.0944	3.7333	2.1662	3.7931	3.0917	2.0753		3.5930	1.7557	4.2973	3.5262	4.5872	2.5137	2.5192	3.0815
H11	2.1280	3.2628	1.0992	3.9577	2.1581	4.7170	2.5018	4.1167	1.7557	3.5930		4.8604	2.4861	3.0736	2.5278	5.5017	4.2586	5.3605
H12	3.2628	2.1280	3.9577	1.0992	4.7170	2.1581	4.1167	2.5018	3.5930	1.7557	4.8604		5.5017	4.2586	5.3605	2.4861	3.0736	2.5278
H13	3.4741	4.5146	2.1865	4.9609	1.0953	6.1556	3.8558	5.4307	2.5137	4.2973	2.4861	5.5017		1.7756	1.7720	6.7278	6.0076	6.9167
H14	2.8075	3.5417	2.1801	3.9986	1.0948	5.4297	3.2648	4.3503	2.5192	3.5262	3.0736	4.2586	1.7756		1.7683	6.0076	5.5860	6.0693
H15	2.7689	3.9559	2.1844	4.8819	1.0957	6.1395	2.6799	4.6084	3.0815	4.5872	2.5278	5.3605	1.7720	1.7683		6.9167	6.0693	6.6586
H16	4.5146	3.4741	4.9609	2.1865	6.1556	1.0953	5.4307	3.8558	4.2973	2.5137	5.5017	2.4861	6.7278	6.0076	6.9167		1.7756	1.7720
H17	3.5417	2.8075	3.9986	2.1801	5.4297	1.0948	4.3503	3.2648	3.5262	2.5192	4.2586	3.0736	6.0076	5.5860	6.0693	1.7756		1.7683
H18	3.9559	2.7689	4.8819	2.1844	6.1395	1.0957	4.6084	2.6799	4.5872	3.0815	5.3605	2.5278	6.9167	6.0693	6.6586	1.7720	1.7683

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	127.747	C1	C2	H8	117.498
C1	C3	C5	112.238	C1	C3	H9	110.966
C1	C3	H11	108.820	C2	C1	C3	127.747
C2	C1	H7	117.498	C2	C4	C6	112.238
C2	C4	H10	110.966	C2	C4	H12	108.820
C3	C1	H7	114.738	C3	C5	H13	111.149
C3	C5	H14	110.664	C3	C5	H15	110.957
C4	C2	H8	114.738	C4	C6	H16	111.149
C4	C6	H17	110.664	C4	C6	H18	110.957
C5	C3	H9	109.591	C5	C3	H11	108.694
C6	C4	H10	109.591	C6	C4	H12	108.694
H9	C3	H11	106.329	H10	C4	H12	106.329
H13	C5	H14	108.337	H13	C5	H15	107.950
H14	C5	H15	107.653	H16	C6	H17	108.337
H16	C6	H18	107.950	H17	C6	H18	107.653

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.365
2	C	-0.365
3	C	0.135
4	C	0.135
5	C	-0.559
6	C	-0.559
7	H	0.255
8	H	0.255
9	H	0.133
10	H	0.133
11	H	-0.007
12	H	-0.007
13	H	0.095
14	H	0.178
15	H	0.134
16	H	0.095
17	H	0.178
18	H	0.134

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

	x	y	z	Total
	0.000	0.000	-0.327	0.327
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.194	0.590	0.000
y	0.590	-38.950	0.000
z	0.000	0.000	-39.782

Traceless
	x	y	z
x	-2.828	0.590	0.000
y	0.590	2.037	0.000
z	0.000	0.000	0.790

Polar
3z²-r²	1.581
x²-y²	-3.243
xy	0.590
xz	0.000
yz	0.000

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

	x	y	z
x	10.527	-1.435	0.000
y	-1.435	15.170	0.000
z	0.000	0.000	10.743

<r²> (average value of r²) Å²

<r²>	254.617
(<r²>)^1/2	15.957

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

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

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