CCCBDB calculation results Page

using model chemistry: LSDA/cc-pVTZ

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 LSDA/cc-pVTZ

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

Geometric Data calculated at LSDA/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-234.611310
Energy at 298.15K	-234.623475
HF Energy	-234.611310
Nuclear repulsion energy	232.194197

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3040	28.99
2	A	3053	3019	6.34
3	A	3048	3015	20.03
4	A	3043	3010	5.00
5	A	3033	3000	29.50
6	A	3010	2977	7.48
7	A	2997	2964	15.86
8	A	2976	2944	9.05
9	A	2961	2929	30.02
10	A	2956	2924	18.12
11	A	2952	2920	16.09
12	A	2925	2893	15.66
13	A	1712	1693	3.15
14	A	1431	1416	11.34
15	A	1420	1404	11.23
16	A	1416	1400	7.67
17	A	1413	1398	0.78
18	A	1402	1386	2.28
19	A	1398	1383	7.29
20	A	1376	1361	14.21
21	A	1342	1328	8.41
22	A	1332	1318	4.79
23	A	1314	1299	0.92
24	A	1264	1250	0.04
25	A	1238	1224	0.83
26	A	1233	1219	0.07
27	A	1197	1184	0.43
28	A	1137	1125	1.10
29	A	1091	1080	2.36
30	A	1068	1056	0.65
31	A	1030	1019	5.55
32	A	1011	1000	0.69
33	A	998	987	6.67
34	A	967	956	0.73
35	A	920	910	7.83
36	A	884	874	9.32
37	A	842	833	3.91
38	A	725	717	2.97
39	A	688	681	36.43
40	A	558	552	9.78
41	A	465	460	1.45
42	A	361	357	0.02
43	A	293	289	0.04
44	A	241	238	0.02
45	A	197	195	0.09
46	A	142	141	0.39
47	A	97	96	0.03
48	A	55	55	0.20

Unscaled Zero Point Vibrational Energy (zpe) 35142.9 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 34759.9 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 LSDA/cc-pVTZ

A	B	C
0.28931	0.05104	0.04691

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.438	0.930	-0.087
C2	1.980	-0.474	-0.127
C3	0.757	-0.920	0.148
C4	-0.422	-0.114	0.529
C5	-1.575	-0.271	-0.440
C6	-2.794	0.500	-0.010
H7	1.633	1.629	0.179
H8	3.251	1.062	0.645
H9	2.851	1.242	-1.059
H10	2.736	-1.214	-0.411
H11	0.577	-1.999	0.065
H12	-0.161	0.954	0.616
H13	-0.773	-0.421	1.533
H14	-1.247	0.055	-1.441
H15	-1.817	-1.343	-0.540
H16	-3.628	0.386	-0.717
H17	-3.146	0.164	0.978
H18	-2.573	1.575	0.073

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4769	2.5103	3.1062	4.2037	5.2506	1.0985	1.1021	1.1018	2.1887	3.4728	2.6922	3.8414	4.0217	4.8448	6.1226	5.7361	5.0551
C2	1.4769		1.3307	2.5160	3.5746	4.8741	2.1529	2.1384	2.1380	1.0956	2.0808	2.6786	3.2152	3.5235	3.9166	5.7039	5.2827	4.9970
C3	2.5103	1.3307		1.4779	2.4911	3.8278	2.6953	3.2246	3.2428	2.0777	1.0970	2.1384	2.1230	2.7365	2.6973	4.6560	4.1349	4.1617
C4	3.1062	2.5160	1.4779		1.5141	2.5091	2.7177	3.8590	3.8825	3.4739	2.1833	1.1033	1.1069	2.1420	2.1442	3.4755	2.7749	2.7729
C5	4.2037	3.5746	2.4911	1.5141		1.5050	3.7797	5.1234	4.7183	4.4133	2.8063	2.1482	2.1350	1.1027	1.1037	2.1728	2.1603	2.1601
C6	5.2506	4.8741	3.8278	2.5091	1.5050		4.5734	6.1072	5.7898	5.8039	4.1975	2.7448	2.7047	2.1543	2.1526	1.0988	1.1011	1.1009
H7	1.0985	2.1529	2.6953	2.7177	3.7797	4.5734		1.7767	1.7787	3.1059	3.7800	1.9661	3.4389	3.6597	4.6099	5.4797	5.0627	4.2083
H8	1.1021	2.1384	3.2246	3.8590	5.1234	6.1072	1.7767		1.7599	2.5621	4.1057	3.4141	4.3797	5.0593	5.7336	7.0453	6.4690	5.8750
H9	1.1018	2.1380	3.2428	3.8825	4.7183	5.7898	1.7787	1.7599		2.5428	4.1153	3.4581	4.7556	4.2829	5.3607	6.5440	6.4248	5.5510
H10	2.1887	1.0956	2.0777	3.4739	4.4133	5.8039	3.1059	2.5621	2.5428		2.3456	3.7615	4.0894	4.3047	4.5562	6.5689	6.1992	6.0168
H11	3.4728	2.0808	1.0970	2.1833	2.8063	4.1975	3.7800	4.1057	4.1153	2.3456		3.0934	2.5434	3.1326	2.5550	4.8972	4.4019	4.7645
H12	2.6922	2.6786	2.1384	1.1033	2.1482	2.7448	1.9661	3.4141	3.4581	3.7615	3.0934		1.7626	2.4932	3.0585	3.7575	3.1094	2.5494
H13	3.8414	3.2152	2.1230	1.1069	2.1350	2.7047	3.4389	4.3797	4.7556	4.0894	2.5434	1.7626		3.0486	2.4976	3.7234	2.5066	3.0588
H14	4.0217	3.5235	2.7365	2.1420	1.1027	2.1543	3.6597	5.0593	4.2829	4.3047	3.1326	2.4932	3.0486		1.7580	2.5107	3.0774	2.5223
H15	4.8448	3.9166	2.6973	2.1442	1.1037	2.1526	4.6099	5.7336	5.3607	4.5562	2.5550	3.0585	2.4976	1.7580		2.5101	2.5186	3.0764
H16	6.1226	5.7039	4.6560	3.4755	2.1728	1.0988	5.4797	7.0453	6.5440	6.5689	4.8972	3.7575	3.7234	2.5107	2.5101		1.7758	1.7750
H17	5.7361	5.2827	4.1349	2.7749	2.1603	1.1011	5.0627	6.4690	6.4248	6.1992	4.4019	3.1094	2.5066	3.0774	2.5186	1.7758		1.7716
H18	5.0551	4.9970	4.1617	2.7729	2.1601	1.1009	4.2083	5.8750	5.5510	6.0168	4.7645	2.5494	3.0588	2.5223	3.0764	1.7750	1.7716

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	126.712	C1	C2	H10	115.804
C2	C1	H7	112.610	C2	C1	H8	111.193
C2	C1	H9	111.185	C2	C3	C4	127.151
C2	C3	H11	117.662	C3	C2	H10	117.484
C3	C4	C5	112.724	C3	C4	H12	111.055
C3	C4	H13	109.605	C4	C3	H11	115.169
C4	C5	C6	112.414	C4	C5	H14	108.860
C4	C5	H15	108.977	C5	C4	H12	109.314
C5	C4	H13	108.083	C5	C6	H16	112.182
C5	C6	H17	111.028	C5	C6	H18	111.025
C6	C5	H14	110.451	C6	C5	H15	110.256
H7	C1	H8	107.682	H7	C1	H9	107.880
H8	C1	H9	105.983	H12	C4	H13	105.785
H14	C5	H16	94.387	H16	C6	H17	107.651
H16	C6	H18	107.595	H17	C6	H18	107.133

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.328
2	C	-0.142
3	C	-0.148
4	C	-0.188
5	C	-0.207
6	C	-0.354
7	H	0.107
8	H	0.123
9	H	0.121
10	H	0.116
11	H	0.111
12	H	0.100
13	H	0.117
14	H	0.118
15	H	0.112
16	H	0.119
17	H	0.110
18	H	0.111

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

	x	y	z	Total
	-0.040	0.254	-0.032	0.259
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.061	0.948	-0.569
y	0.948	-39.678	-0.072
z	-0.569	-0.072	-41.499

Traceless
	x	y	z
x	1.527	0.948	-0.569
y	0.948	0.602	-0.072
z	-0.569	-0.072	-2.129

Polar
3z²-r²	-4.258
x²-y²	0.617
xy	0.948
xz	-0.569
yz	-0.072

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

	x	y	z
x	14.773	0.624	-0.579
y	0.624	10.610	0.062
z	-0.579	0.062	9.070

<r²> (average value of r²) Å²

<r²>	256.209
(<r²>)^1/2	16.007

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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