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

Vibrational Frequencies calculated at CID/6-31G

Rotational Constants (cm^-1) from geometry optimized at CID/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at CID/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-234.590961
Energy at 298.15K	-234.603365
HF Energy	-234.084244
Nuclear repulsion energy	228.876228

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 CID/6-31G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3231	3022	67.78
2	A	3206	2999	14.76
3	A	3196	2989	17.70
4	A	3183	2976	45.57
5	A	3179	2973	67.89
6	A	3159	2954	29.86
7	A	3154	2950	17.89
8	A	3133	2930	6.93
9	A	3108	2906	11.45
10	A	3105	2904	37.21
11	A	3101	2900	49.61
12	A	3086	2886	22.29
13	A	1815	1698	0.74
14	A	1610	1505	8.28
15	A	1600	1496	5.25
16	A	1599	1495	6.94
17	A	1595	1491	0.77
18	A	1588	1485	2.32
19	A	1585	1482	4.51
20	A	1529	1430	7.18
21	A	1520	1421	0.98
22	A	1516	1418	6.43
23	A	1470	1375	0.38
24	A	1398	1308	0.70
25	A	1396	1305	0.72
26	A	1379	1290	0.81
27	A	1340	1254	0.16
28	A	1245	1164	1.07
29	A	1183	1106	1.35
30	A	1151	1077	1.34
31	A	1133	1060	1.00
32	A	1107	1035	1.83
33	A	1065	996	0.61
34	A	1050	982	4.04
35	A	962	899	1.87
36	A	946	885	6.85
37	A	925	865	5.28
38	A	789	738	3.82
39	A	759	710	33.48
40	A	602	563	6.46
41	A	491	459	0.76
42	A	384	359	0.01
43	A	301	282	0.02
44	A	243	227	0.00
45	A	208	194	0.01
46	A	104	97	0.23
47	A	92	86	0.01
48	A	39	36	0.07

Unscaled Zero Point Vibrational Energy (zpe) 37778.8 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 35330.8 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 CID/6-31G

A	B	C
0.28023	0.04899	0.04515

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

Geometric Data calculated at CID/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.499	0.952	-0.075
C2	2.007	-0.477	-0.140
C3	0.777	-0.938	0.133
C4	-0.442	-0.151	0.563
C5	-1.596	-0.243	-0.462
C6	-2.858	0.509	-0.006
H7	1.714	1.652	0.215
H8	3.317	1.047	0.647
H9	2.889	1.270	-1.048
H10	2.761	-1.198	-0.447
H11	0.605	-2.008	0.027
H12	-0.192	0.903	0.723
H13	-0.796	-0.535	1.529
H14	-1.249	0.159	-1.421
H15	-1.838	-1.299	-0.637
H16	-3.657	0.431	-0.749
H17	-3.235	0.101	0.938
H18	-2.644	1.571	0.149

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5124	2.5652	3.2049	4.2836	5.3763	1.0913	1.0956	1.0955	2.1977	3.5159	2.8077	3.9556	4.0606	4.9185	6.2147	5.8848	5.1856
C2	1.5124		1.3411	2.5679	3.6243	4.9654	2.1779	2.1585	2.1572	1.0880	2.0830	2.7353	3.2630	3.5555	3.9625	5.7677	5.3824	5.0900
C3	2.5652	1.3411		1.5135	2.5434	3.9153	2.7557	3.2643	3.2755	2.0827	1.0891	2.1626	2.1423	2.7790	2.7498	4.7236	4.2223	4.2432
C4	3.2049	2.5679	1.5135		1.5465	2.5687	2.8318	3.9460	3.9632	3.5174	2.1981	1.0945	1.0988	2.1639	2.1698	3.5209	2.8297	2.8264
C5	4.2836	3.6243	2.5434	1.5465		1.5387	3.8742	5.1996	4.7695	4.4601	2.8629	2.1656	2.1655	1.0961	1.0970	2.1872	2.1832	2.1830
C6	5.3763	4.9654	3.9153	2.5687	1.5387		4.7186	6.2333	5.8905	5.8891	4.2811	2.7920	2.7741	2.1714	2.1698	1.0938	1.0949	1.0949
H7	1.0913	2.1779	2.7557	2.8318	3.8742	4.7186		1.7672	1.7671	3.1078	3.8294	2.1105	3.5796	3.6996	4.6960	5.5920	5.2366	4.3599
H8	1.0956	2.1585	3.2643	3.9460	5.1996	6.2333	1.7672		1.7633	2.5588	4.1322	3.5131	4.4947	5.0908	5.8075	7.1391	6.6264	6.0054
H9	1.0955	2.1572	3.2755	3.9632	4.7695	5.8905	1.7671	1.7633		2.5437	4.1376	3.5730	4.8460	4.3006	5.3953	6.6060	6.5432	5.6694
H10	2.1977	1.0880	2.0827	3.5174	4.4601	5.8891	3.1078	2.5588	2.5437		2.3514	3.8083	4.1230	4.3438	4.6035	6.6279	6.2894	6.1025
H11	3.5159	2.0830	1.0891	2.1981	2.8629	4.2811	3.8294	4.1322	4.1376	2.3514		3.0972	2.5278	3.1983	2.6286	4.9710	4.4748	4.8356
H12	2.8077	2.7353	2.1626	1.0945	2.1656	2.7920	2.1105	3.5131	3.5730	3.8083	3.0972		1.7554	2.5035	3.0671	3.7941	3.1539	2.6059
H13	3.9556	3.2630	2.1423	1.0988	2.1655	2.7741	3.5796	4.4947	4.8460	4.1230	2.5278	1.7554		3.0641	2.5222	3.7821	2.5884	3.1234
H14	4.0606	3.5555	2.7790	2.1639	1.0961	2.1714	3.6996	5.0908	4.3006	4.3438	3.1983	2.5035	3.0641		1.7567	2.5144	3.0843	2.5309
H15	4.9185	3.9625	2.7498	2.1698	1.0970	2.1698	4.6960	5.8075	5.3953	4.6035	2.6286	3.0671	2.5222	1.7567		2.5126	2.5291	3.0834
H16	6.2147	5.7677	4.7236	3.5209	2.1872	1.0938	5.5920	7.1391	6.6060	6.6279	4.9710	3.7941	3.7821	2.5144	2.5126		1.7704	1.7698
H17	5.8848	5.3824	4.2223	2.8297	2.1832	1.0949	5.2366	6.6264	6.5432	6.2894	4.4748	3.1539	2.5884	3.0843	2.5291	1.7704		1.7699
H18	5.1856	5.0900	4.2432	2.8264	2.1830	1.0949	4.3599	6.0054	5.6694	6.1025	4.8356	2.6059	3.1234	2.5309	3.0834	1.7698	1.7699

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.942		C1	C2	H10	114.380
C2	C1	H7	112.531		C2	C1	H8	110.699
C2	C1	H9	110.598		C2	C3	C4	128.101
C2	C3	H11	117.623		C3	C2	H10	117.678
C3	C4	C5	112.436		C3	C4	H12	111.023
C3	C4	H13	109.159		C4	C3	H11	114.271
C4	C5	C6	112.736		C4	C5	H14	108.748
C4	C5	H15	109.149		C5	C4	H12	108.970
C5	C4	H13	108.715		C5	C6	H16	111.248
C5	C6	H17	110.868		C5	C6	H18	110.850
C6	C5	H14	109.862		C6	C5	H15	109.689
H7	C1	H8	107.818		H7	C1	H9	107.816
H8	C1	H9	107.169		H12	C4	H13	106.330
H14	C5	H16	94.033		H16	C6	H17	107.969
H16	C6	H18	107.921		H17	C6	H18	107.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability