CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-234.514324
Energy at 298.15K	-234.526742
HF Energy	-234.514324
Nuclear repulsion energy	231.127293

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3018	51.10
2	A	3157	2998	2.54
3	A	3149	2990	45.68
4	A	3130	2972	1.11
5	A	3071	2916	0.79
6	A	3067	2913	4.06
7	A	1750	1662	0.33
8	A	1572	1493	15.62
9	A	1566	1487	5.09
10	A	1555	1476	1.91
11	A	1459	1385	0.05
12	A	1381	1311	0.00
13	A	1347	1279	0.34
14	A	1318	1252	0.15
15	A	1124	1068	1.98
16	A	1112	1056	3.98
17	A	1043	990	0.91
18	A	1014	963	0.53
19	A	861	818	3.09
20	A	803	763	0.88
21	A	535	508	0.76
22	A	319	303	0.00
23	A	211	200	0.01
24	A	196	186	0.08
25	A	53	50	0.00
26	B	3159	2999	55.45
27	B	3151	2992	6.63
28	B	3144	2985	2.58
29	B	3121	2963	3.10
30	B	3071	2916	54.22
31	B	3066	2911	34.09
32	B	1571	1492	3.66
33	B	1566	1487	12.86
34	B	1539	1461	4.79
35	B	1479	1404	11.28
36	B	1452	1379	5.99
37	B	1365	1296	2.16
38	B	1333	1266	1.33
39	B	1206	1145	0.49
40	B	1129	1072	8.89
41	B	1035	983	3.99
42	B	934	886	8.53
43	B	840	797	10.41
44	B	773	734	43.61
45	B	577	547	8.07
46	B	375	356	1.85
47	B	240	227	0.06
48	B	43	41	0.13

Unscaled Zero Point Vibrational Energy (zpe) 37067.6 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 35199.4 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 mPW1PW91/3-21G*

A	B	C
0.28112	0.05124	0.04890

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.667	0.858
C2	-0.009	-0.667	0.858
C3	-0.009	1.581	-0.338
C4	0.009	-1.581	-0.338
C5	-1.309	2.413	-0.375
C6	1.309	-2.413	-0.375
H7	0.008	1.182	1.818
H8	-0.008	-1.182	1.818
H9	0.089	1.012	-1.267
H10	-0.089	-1.012	-1.267
H11	0.849	2.265	-0.283
H12	-0.849	-2.265	-0.283
H13	-1.306	3.107	-1.221
H14	-2.176	1.751	-0.466
H15	-1.419	2.994	0.547
H16	1.306	-3.107	-1.221
H17	2.176	-1.751	-0.466
H18	1.419	-2.994	0.547

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3344	1.5058	2.5470	2.5109	3.5632	1.0896	2.0838	2.1548	2.7108	2.1359	3.2616	3.4652	2.7752	2.7473	4.5003	3.5066	3.9352
C2	1.3344		2.5470	1.5058	3.5632	2.5109	2.0838	1.0896	2.7108	2.1548	3.2616	2.1359	4.5003	3.5066	3.9352	3.4652	2.7752	2.7473
C3	1.5058	2.5470		3.1629	1.5438	4.2062	2.1932	3.5055	1.0939	2.7564	1.0985	3.9379	2.1887	2.1772	2.1831	4.9492	3.9869	4.8738
C4	2.5470	1.5058	3.1629		4.2062	1.5438	3.5055	2.1932	2.7564	1.0939	3.9379	1.0985	4.9492	3.9869	4.8738	2.1887	2.1772	2.1831
C5	2.5109	3.5632	1.5438	4.2062		5.4901	2.8389	4.4075	2.1708	3.7440	2.1651	4.7017	1.0950	1.0940	1.0954	6.1667	5.4306	6.1254
C6	3.5632	2.5109	4.2062	1.5438	5.4901		4.4075	2.8389	3.7440	2.1708	4.7017	2.1651	6.1667	5.4306	6.1254	1.0950	1.0940	1.0954
H7	1.0896	2.0838	2.1932	3.5055	2.8389	4.4075		2.3645	3.0913	3.7877	2.5090	4.1275	3.8303	3.2111	2.6330	5.4151	4.3036	4.5873
H8	2.0838	1.0896	3.5055	2.1932	4.4075	2.8389	2.3645		3.7877	3.0913	4.1275	2.5090	5.4151	4.3036	4.5873	3.8303	3.2111	2.6330
H9	2.1548	2.7108	1.0939	2.7564	2.1708	3.7440	3.0913	3.7877		2.0328	1.7653	3.5488	2.5173	2.5134	3.0808	4.2962	3.5545	4.5946
H10	2.7108	2.1548	2.7564	1.0939	3.7440	2.1708	3.7877	3.0913	2.0328		3.5488	1.7653	4.2962	3.5545	4.5946	2.5173	2.5134	3.0808
H11	2.1359	3.2616	1.0985	3.9379	2.1651	4.7017	2.5090	4.1275	1.7653	3.5488		4.8386	2.4964	3.0735	2.5221	5.4734	4.2341	5.3547
H12	3.2616	2.1359	3.9379	1.0985	4.7017	2.1651	4.1275	2.5090	3.5488	1.7653	4.8386		5.4734	4.2341	5.3547	2.4964	3.0735	2.5221
H13	3.4652	4.5003	2.1887	4.9492	1.0950	6.1667	3.8303	5.4151	2.5173	4.2962	2.4964	5.4734		1.7795	1.7757	6.7415	6.0248	6.9119
H14	2.7752	3.5066	2.1772	3.9869	1.0940	5.4306	3.2111	4.3036	2.5134	3.5545	3.0735	4.2341	1.7795		1.7731	6.0248	5.5859	6.0382
H15	2.7473	3.9352	2.1831	4.8738	1.0954	6.1254	2.6330	4.5873	3.0808	4.5946	2.5221	5.3547	1.7757	1.7731		6.9119	6.0382	6.6256
H16	4.5003	3.4652	4.9492	2.1887	6.1667	1.0950	5.4151	3.8303	4.2962	2.5173	5.4734	2.4964	6.7415	6.0248	6.9119		1.7795	1.7757
H17	3.5066	2.7752	3.9869	2.1772	5.4306	1.0940	4.3036	3.2111	3.5545	2.5134	4.2341	3.0735	6.0248	5.5859	6.0382	1.7795		1.7731
H18	3.9352	2.7473	4.8738	2.1831	6.1254	1.0954	4.5873	2.6330	4.5946	3.0808	5.3547	2.5221	6.9119	6.0382	6.6256	1.7757	1.7731

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	127.370	C1	C2	H8	118.208
C1	C3	C5	110.843	C1	C3	H9	110.974
C1	C3	H11	109.195	C2	C1	C3	127.370
C2	C1	H7	118.208	C2	C4	C6	110.843
C2	C4	H10	110.974	C2	C4	H12	109.195
C3	C1	H7	114.398	C3	C5	H13	110.942
C3	C5	H14	110.090	C3	C5	H15	110.475
C4	C2	H8	114.398	C4	C6	H16	110.942
C4	C6	H17	110.090	C4	C6	H18	110.475
C5	C3	H9	109.596	C5	C3	H11	108.880
C6	C4	H10	109.596	C6	C4	H12	108.880
H9	C3	H11	107.261	H10	C4	H12	107.261
H13	C5	H14	108.767	H13	C5	H15	108.326
H14	C5	H15	108.167	H16	C6	H17	108.767
H16	C6	H18	108.326	H17	C6	H18	108.167

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.176
2	C	-0.176
3	C	-0.511
4	C	-0.511
5	C	-0.615
6	C	-0.615
7	H	0.206
8	H	0.206
9	H	0.225
10	H	0.225
11	H	0.228
12	H	0.228
13	H	0.211
14	H	0.221
15	H	0.211
16	H	0.211
17	H	0.221
18	H	0.211

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	-0.177	0.177
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.347	0.254	0.000
y	0.254	-37.805	0.000
z	0.000	0.000	-38.510

Traceless
	x	y	z
x	-3.189	0.254	0.000
y	0.254	2.123	0.000
z	0.000	0.000	1.066

Polar
3z²-r²	2.133
x²-y²	-3.541
xy	0.254
xz	0.000
yz	0.000

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

	x	y	z
x	6.969	-0.847	0.000
y	-0.847	12.042	0.000
z	0.000	0.000	8.149

<r²> (average value of r²) Å²

<r²>	253.010
(<r²>)^1/2	15.906

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

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

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