CCCBDB calculation results Page

using model chemistry: HF/CEP-121G

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/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-39.805421
Energy at 298.15K	-39.818015
HF Energy	-39.805421
Nuclear repulsion energy	129.088999

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3296	3007	92.18
2	A	3262	2977	28.74
3	A	3256	2971	25.95
4	A	3227	2944	133.48
5	A	3220	2939	85.96
6	A	3209	2929	3.07
7	A	3205	2924	48.83
8	A	3184	2905	7.19
9	A	3147	2872	17.73
10	A	3142	2867	56.33
11	A	3138	2864	82.46
12	A	3130	2856	46.47
13	A	1842	1681	3.16
14	A	1650	1506	10.19
15	A	1639	1495	3.58
16	A	1636	1493	7.43
17	A	1634	1491	1.23
18	A	1631	1488	5.51
19	A	1628	1486	5.58
20	A	1570	1433	5.96
21	A	1552	1416	2.48
22	A	1547	1412	4.77
23	A	1510	1377	0.37
24	A	1433	1308	0.05
25	A	1429	1304	3.93
26	A	1404	1281	1.22
27	A	1368	1248	0.11
28	A	1278	1166	0.57
29	A	1215	1108	0.99
30	A	1184	1081	3.77
31	A	1158	1057	1.40
32	A	1135	1035	2.65
33	A	1122	1023	0.91
34	A	1070	977	3.62
35	A	979	893	2.87
36	A	967	883	8.68
37	A	942	859	6.41
38	A	814	743	5.08
39	A	785	716	42.71
40	A	612	559	6.56
41	A	504	460	0.81
42	A	391	357	0.01
43	A	300	274	0.02
44	A	243	222	0.01
45	A	211	193	0.01
46	A	118	108	0.36
47	A	91	83	0.01
48	A	46	42	0.15

Unscaled Zero Point Vibrational Energy (zpe) 38525.1 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 35154.1 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 HF/CEP-121G

A	B	C
0.28563	0.04834	0.04462

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.533	0.938	-0.087
C2	2.013	-0.486	-0.130
C3	0.773	-0.925	0.141
C4	-0.443	-0.115	0.552
C5	-1.614	-0.262	-0.451
C6	-2.875	0.507	-0.009
H7	1.768	1.659	0.176
H8	3.339	1.027	0.639
H9	2.941	1.222	-1.055
H10	2.748	-1.225	-0.413
H11	0.597	-1.988	0.054
H12	-0.196	0.936	0.661
H13	-0.779	-0.457	1.531
H14	-1.291	0.092	-1.428
H15	-1.855	-1.318	-0.569
H16	-3.680	0.387	-0.729
H17	-3.234	0.149	0.954
H18	-2.671	1.571	0.088

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5169	2.5726	3.2207	4.3321	5.4252	1.0833	1.0884	1.0883	2.1983	3.5112	2.8290	3.9408	4.1395	4.9571	6.2703	5.9126	5.2449
C2	1.5169		1.3424	2.5755	3.6478	4.9888	2.1804	2.1538	2.1531	1.0803	2.0720	2.7432	3.2482	3.5967	3.9805	5.7907	5.3947	5.1202
C3	2.5726	1.3424		1.5180	2.5472	3.9216	2.7686	3.2618	3.2769	2.0728	1.0811	2.1616	2.1356	2.7852	2.7507	4.7234	4.2273	4.2538
C4	3.2207	2.5755	1.5180		1.5485	2.5716	2.8593	3.9515	3.9777	3.5138	2.1993	1.0854	1.0905	2.1636	2.1671	3.5173	2.8318	2.8321
C5	4.3321	3.6478	2.5472	1.5485		1.5414	3.9393	5.2325	4.8286	4.4671	2.8498	2.1640	2.1601	1.0881	1.0893	2.1835	2.1834	2.1835
C6	5.4252	4.9888	3.9216	2.5716	1.5414		4.7870	6.2688	5.9524	5.8972	4.2753	2.7946	2.7738	2.1666	2.1636	1.0873	1.0882	1.0882
H7	1.0833	2.1804	2.7686	2.8593	3.9393	4.7870		1.7554	1.7558	3.1024	3.8319	2.1477	3.5773	3.7925	4.7475	5.6673	5.2822	4.4405
H8	1.0884	2.1538	3.2618	3.9515	5.2325	6.2688	1.7554		1.7509	2.5552	4.1170	3.5357	4.4666	5.1557	5.8251	7.1797	6.6384	6.0594
H9	1.0883	2.1531	3.2769	3.9777	4.8286	5.9524	1.7558	1.7509		2.5372	4.1264	3.5868	4.8315	4.3962	5.4487	6.6818	6.5816	5.7379
H10	2.1983	1.0803	2.0728	3.5138	4.4671	5.8972	3.1024	2.5552	2.5372		2.3296	3.8066	4.0997	4.3680	4.6065	6.6347	6.2879	6.1183
H11	3.5112	2.0720	1.0811	2.1993	2.8498	4.2753	3.8319	4.1170	4.1264	2.3296		3.0897	2.5335	3.1761	2.6171	4.9543	4.4776	4.8317
H12	2.8290	2.7432	2.1616	1.0854	2.1640	2.7946	2.1477	3.5357	3.5868	3.8066	3.0897		1.7431	2.5050	3.0571	3.7915	3.1521	2.6188
H13	3.9408	3.2482	2.1356	1.0905	2.1601	2.7738	3.5773	4.4666	4.8315	4.0997	2.5335	1.7431		3.0532	2.5124	3.7738	2.5938	3.1269
H14	4.1395	3.5967	2.7852	2.1636	1.0881	2.1666	3.7925	5.1557	4.3962	4.3680	3.1761	2.5050	3.0532		1.7445	2.5066	3.0744	2.5276
H15	4.9571	3.9805	2.7507	2.1671	1.0893	2.1636	4.7475	5.8251	5.4487	4.6065	2.6171	3.0571	2.5124	1.7445		2.5023	2.5242	3.0728
H16	6.2703	5.7907	4.7234	3.5173	2.1835	1.0873	5.6673	7.1797	6.6818	6.6347	4.9543	3.7915	3.7738	2.5066	2.5023		1.7579	1.7575
H17	5.9126	5.3947	4.2273	2.8318	2.1834	1.0882	5.2822	6.6384	6.5816	6.2879	4.4776	3.1521	2.5938	3.0744	2.5242	1.7579		1.7580
H18	5.2449	5.1202	4.2538	2.8321	2.1835	1.0882	4.4405	6.0594	5.7379	6.1183	4.8317	2.6188	3.1269	2.5276	3.0728	1.7575	1.7580

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	128.148	C1	C2	H10	114.609
C2	C1	H7	112.917	C2	C1	H8	110.443
C2	C1	H9	110.396	C2	C3	C4	128.326
C2	C3	H11	117.113	C3	C2	H10	117.243
C3	C4	C5	112.330	C3	C4	H12	111.174
C3	C4	H13	108.805	C4	C3	H11	114.560
C4	C5	C6	112.660	C4	C5	H14	109.037
C4	C5	H15	109.240	C5	C4	H12	109.227
C5	C4	H13	108.631	C5	C6	H16	111.152
C5	C6	H17	111.092	C5	C6	H18	111.099
C6	C5	H14	109.760	C6	C5	H15	109.464
H7	C1	H8	107.858	H7	C1	H9	107.904
H8	C1	H9	107.104	H12	C4	H13	106.471
H14	C5	H16	93.997	H16	C6	H17	107.805
H16	C6	H18	107.776	H17	C6	H18	107.757

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.543
2	C	-0.069
3	C	-0.046
4	C	-0.345
5	C	-0.192
6	C	-0.461
7	H	0.154
8	H	0.152
9	H	0.151
10	H	0.136
11	H	0.138
12	H	0.129
13	H	0.129
14	H	0.126
15	H	0.122
16	H	0.146
17	H	0.137
18	H	0.137

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

	x	y	z	Total
	-0.067	0.229	-0.028	0.240
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.488	0.890	-0.683
y	0.890	-39.730	0.017
z	-0.683	0.017	-42.025

Traceless
	x	y	z
x	1.389	0.890	-0.683
y	0.890	1.027	0.017
z	-0.683	0.017	-2.416

Polar
3z²-r²	-4.832
x²-y²	0.242
xy	0.890
xz	-0.683
yz	0.017

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

	x	y	z
x	12.973	0.811	-0.667
y	0.811	9.059	-0.066
z	-0.667	-0.066	7.948

<r²> (average value of r²) Å²

<r²>	217.468
(<r²>)^1/2	14.747

	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/CEP-121G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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