CCCBDB calculation results Page

using model chemistry: HF/SDD

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at HF/SDD

Rotational Constants (cm^-1) from geometry optimized at HF/SDD
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/SDD

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-234.108840
Energy at 298.15K	-234.121432
HF Energy	-234.108840
Nuclear repulsion energy	229.393512

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3347	3014	94.09
2	A	3313	2983	25.37
3	A	3307	2977	30.58
4	A	3277	2951	127.69
5	A	3269	2944	83.53
6	A	3262	2937	6.69
7	A	3251	2927	48.35
8	A	3237	2914	7.11
9	A	3200	2881	26.39
10	A	3193	2875	54.46
11	A	3190	2872	81.21
12	A	3184	2867	42.60
13	A	1869	1682	2.80
14	A	1659	1493	14.21
15	A	1649	1485	4.03
16	A	1647	1483	9.60
17	A	1646	1482	2.58
18	A	1641	1478	6.53
19	A	1638	1475	6.62
20	A	1581	1424	7.30
21	A	1565	1409	2.45
22	A	1562	1406	6.46
23	A	1520	1369	0.39
24	A	1446	1302	1.09
25	A	1442	1299	0.15
26	A	1422	1280	1.49
27	A	1379	1242	0.12
28	A	1288	1159	0.88
29	A	1226	1103	0.86
30	A	1196	1077	1.75
31	A	1170	1053	1.82
32	A	1145	1031	2.91
33	A	1133	1021	1.17
34	A	1080	972	4.75
35	A	988	889	3.60
36	A	976	879	11.30
37	A	950	856	7.15
38	A	822	740	6.06
39	A	796	717	47.38
40	A	620	558	7.15
41	A	511	460	0.83
42	A	396	357	0.01
43	A	305	275	0.02
44	A	248	223	0.01
45	A	215	193	0.03
46	A	120	108	0.43
47	A	95	85	0.01
48	A	46	41	0.16

Unscaled Zero Point Vibrational Energy (zpe) 39008.5 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 35123.2 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 HF/SDD

A	B	C
0.28894	0.04857	0.04486

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.531	0.930	-0.090
C2	2.005	-0.486	-0.126
C3	0.768	-0.916	0.142
C4	-0.442	-0.106	0.547
C5	-1.611	-0.265	-0.448
C6	-2.867	0.504	-0.009
H7	1.770	1.655	0.165
H8	3.332	1.018	0.638
H9	2.944	1.204	-1.056
H10	2.736	-1.227	-0.405
H11	0.588	-1.977	0.060
H12	-0.197	0.944	0.644
H13	-0.775	-0.439	1.528
H14	-1.293	0.079	-1.428
H15	-1.851	-1.320	-0.554
H16	-3.673	0.380	-0.725
H17	-3.222	0.154	0.955
H18	-2.662	1.567	0.079

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5111	2.5630	3.2119	4.3259	5.4151	1.0811	1.0862	1.0862	2.1902	3.4996	2.8248	3.9263	4.1396	4.9475	6.2605	5.8976	5.2344
C2	1.5111		1.3367	2.5664	3.6377	4.9734	2.1739	2.1463	2.1457	1.0778	2.0654	2.7367	3.2350	3.5909	3.9687	5.7753	5.3757	5.1032
C3	2.5630	1.3367		1.5117	2.5372	3.9063	2.7600	3.2496	3.2661	2.0660	1.0787	2.1553	2.1280	2.7763	2.7405	4.7076	4.2102	4.2357
C4	3.2119	2.5664	1.5117		1.5438	2.5618	2.8537	3.9392	3.9690	3.5021	2.1898	1.0829	1.0879	2.1582	2.1610	3.5063	2.8213	2.8193
C5	4.3259	3.6377	2.5372	1.5438		1.5368	3.9370	5.2217	4.8250	4.4532	2.8325	2.1577	2.1533	1.0856	1.0867	2.1780	2.1768	2.1769
C6	5.4151	4.9734	3.9063	2.5618	1.5368		4.7812	6.2542	5.9460	5.8783	4.2538	2.7836	2.7625	2.1608	2.1578	1.0851	1.0859	1.0858
H7	1.0811	2.1739	2.7600	2.8537	3.9370	4.7812		1.7521	1.7526	3.0932	3.8210	2.1463	3.5665	3.7954	4.7416	5.6612	5.2723	4.4341
H8	1.0862	2.1463	3.2496	3.9392	5.2217	6.2542	1.7521		1.7479	2.5464	4.1029	3.5302	4.4475	5.1521	5.8098	7.1652	6.6181	6.0454
H9	1.0862	2.1457	3.2661	3.9690	4.8250	5.9460	1.7526	1.7479		2.5262	4.1130	3.5813	4.8172	4.4000	5.4423	6.6767	6.5699	5.7314
H10	2.1902	1.0778	2.0660	3.5021	4.4532	5.8783	3.0932	2.5464	2.5262		2.3225	3.7975	4.0845	4.3581	4.5909	6.6158	6.2652	6.0981
H11	3.4996	2.0654	1.0787	2.1898	2.8325	4.2538	3.8210	4.1029	4.1130	2.3225		3.0801	2.5249	3.1587	2.5993	4.9319	4.4552	4.8082
H12	2.8248	2.7367	2.1553	1.0829	2.1577	2.7836	2.1463	3.5302	3.5813	3.7975	3.0801		1.7398	2.4983	3.0489	3.7782	3.1413	2.6046
H13	3.9263	3.2350	2.1280	1.0879	2.1533	2.7625	3.5665	4.4475	4.8172	4.0845	2.5249	1.7398		3.0451	2.5038	3.7613	2.5819	3.1124
H14	4.1396	3.5909	2.7763	2.1582	1.0856	2.1608	3.7954	5.1521	4.4000	4.3581	3.1587	2.4983	3.0451		1.7412	2.4996	3.0663	2.5211
H15	4.9475	3.9687	2.7405	2.1610	1.0867	2.1578	4.7416	5.8098	5.4423	4.5909	2.5993	3.0489	2.5038	1.7412		2.4976	2.5153	3.0646
H16	6.2605	5.7753	4.7076	3.5063	2.1780	1.0851	5.6612	7.1652	6.6767	6.6158	4.9319	3.7782	3.7613	2.4996	2.4976		1.7546	1.7541
H17	5.8976	5.3757	4.2102	2.8213	2.1768	1.0859	5.2723	6.6181	6.5699	6.2652	4.4552	3.1413	2.5819	3.0663	2.5153	1.7546		1.7547
H18	5.2344	5.1032	4.2357	2.8193	2.1769	1.0858	4.4341	6.0454	5.7314	6.0981	4.8082	2.6046	3.1124	2.5211	3.0646	1.7541	1.7547

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	128.208	C1	C2	H10	114.527
C2	C1	H7	112.942	C2	C1	H8	110.385
C2	C1	H9	110.340	C2	C3	C4	128.477
C2	C3	H11	117.138	C3	C2	H10	117.265
C3	C4	C5	112.269	C3	C4	H12	111.266
C3	C4	H13	108.796	C4	C3	H11	114.384
C4	C5	C6	112.527	C4	C5	H14	109.086
C4	C5	H15	109.242	C5	C4	H12	109.205
C5	C4	H13	108.568	C5	C6	H16	111.171
C5	C6	H17	111.031	C5	C6	H18	111.037
C6	C5	H14	109.774	C6	C5	H15	109.474
H7	C1	H8	107.886	H7	C1	H9	107.933
H8	C1	H9	107.140	H12	C4	H13	106.538
H14	C5	H16	93.952	H16	C6	H17	107.843
H16	C6	H18	107.807	H17	C6	H18	107.797

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.633
2	C	-0.142
3	C	-0.122
4	C	-0.358
5	C	-0.259
6	C	-0.574
7	H	0.182
8	H	0.187
9	H	0.185
10	H	0.180
11	H	0.183
12	H	0.161
13	H	0.163
14	H	0.169
15	H	0.154
16	H	0.183
17	H	0.170
18	H	0.170

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

	x	y	z	Total
	-0.067	0.218	-0.037	0.231
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.344	0.906	-0.763
y	0.906	-39.544	0.058
z	-0.763	0.058	-41.923

Traceless
	x	y	z
x	1.390	0.906	-0.763
y	0.906	1.089	0.058
z	-0.763	0.058	-2.478

Polar
3z²-r²	-4.957
x²-y²	0.201
xy	0.906
xz	-0.763
yz	0.058

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

	x	y	z
x	12.121	0.772	-0.669
y	0.772	8.247	-0.042
z	-0.669	-0.042	7.119

<r²> (average value of r²) Å²

<r²>	266.037
(<r²>)^1/2	16.311

	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: HF/SDD

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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