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

Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-235.060496
Energy at 298.15K	-235.072745
HF Energy	-234.193823
Nuclear repulsion energy	229.740954

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 MP2=FULL/cc-pVDZ

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	3210	3051	44.08
2	A	3199	3040	7.82
3	A	3183	3025	28.14
4	A	3179	3022	46.96
5	A	3177	3020	0.13
6	A	3161	3004	15.33
7	A	3149	2993	20.96
8	A	3130	2974	2.00
9	A	3084	2931	34.16
10	A	3083	2930	9.93
11	A	3081	2929	45.92
12	A	3073	2921	12.43
13	A	1733	1647	1.74
14	A	1506	1431	4.96
15	A	1499	1424	7.04
16	A	1495	1420	4.87
17	A	1489	1415	0.27
18	A	1483	1409	5.20
19	A	1478	1405	0.29
20	A	1439	1368	7.52
21	A	1413	1343	1.95
22	A	1399	1330	2.91
23	A	1377	1309	0.32
24	A	1326	1260	0.04
25	A	1292	1228	0.48
26	A	1287	1223	4.89
27	A	1253	1191	0.09
28	A	1173	1115	0.29
29	A	1127	1071	1.15
30	A	1091	1036	1.12
31	A	1065	1012	1.07
32	A	1057	1005	1.20
33	A	1022	971	4.62
34	A	997	947	0.20
35	A	935	889	3.11
36	A	910	865	4.84
37	A	874	830	2.72
38	A	753	716	1.32
39	A	725	689	29.40
40	A	564	536	6.37
41	A	475	451	0.85
42	A	363	345	0.01
43	A	293	278	0.06
44	A	254	242	0.00
45	A	200	190	0.02
46	A	123	117	0.30
47	A	94	89	0.01
48	A	39	37	0.08

Unscaled Zero Point Vibrational Energy (zpe) 36654.8 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 34836.8 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 MP2=FULL/cc-pVDZ

A	B	C
0.26835	0.05075	0.04655

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.418	0.986	-0.040
C2	1.994	-0.452	-0.167
C3	0.778	-0.974	0.112
C4	-0.444	-0.236	0.585
C5	-1.541	-0.184	-0.490
C6	-2.814	0.505	0.003
H7	1.599	1.641	0.291
H8	3.248	1.086	0.680
H9	2.787	1.367	-1.007
H10	2.767	-1.145	-0.523
H11	0.646	-2.052	-0.051
H12	-0.194	0.791	0.899
H13	-0.851	-0.746	1.479
H14	-1.144	0.341	-1.377
H15	-1.776	-1.213	-0.818
H16	-3.586	0.537	-0.781
H17	-3.236	-0.024	0.873
H18	-2.604	1.543	0.313

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5040	2.5594	3.1743	4.1525	5.2535	1.0991	1.1034	1.1032	2.2127	3.5168	2.7821	3.9988	3.8588	4.7984	6.0663	5.8153	5.0649
C2	1.5040		1.3522	2.5610	3.5600	4.9050	2.1782	2.1574	2.1544	1.0978	2.0958	2.7326	3.3002	3.4556	3.9007	5.7007	5.3497	5.0350
C3	2.5594	1.3522		1.5043	2.5229	3.8861	2.7465	3.2657	3.2811	2.0947	1.0985	2.1629	2.1395	2.7640	2.7284	4.7043	4.1948	4.2206
C4	3.1743	2.5610	1.5043		1.5364	2.5499	2.7909	3.9230	3.9433	3.5168	2.2114	1.1027	1.1063	2.1615	2.1665	3.5124	2.8144	2.8112
C5	4.1525	3.5600	2.5229	1.5364		1.5288	3.7152	5.0907	4.6270	4.4143	2.9095	2.1662	2.1604	1.1046	1.1052	2.1882	2.1807	2.1807
C6	5.2535	4.9050	3.8861	2.5499	1.5288		4.5659	6.1266	5.7563	5.8435	4.3025	2.7832	2.7558	2.1722	2.1687	1.1015	1.1027	1.1027
H7	1.0991	2.1782	2.7465	2.7909	3.7152	4.5659		1.7822	1.7805	3.1285	3.8295	2.0760	3.6213	3.4638	4.5569	5.4093	5.1472	4.2047
H8	1.1034	2.1574	3.2657	3.9230	5.0907	6.1266	1.7822		1.7712	2.5802	4.1417	3.4613	4.5601	4.9067	5.7241	7.0101	6.5809	5.8810
H9	1.1032	2.1544	3.2811	3.9433	4.6270	5.7563	1.7805	1.7712		2.5580	4.1459	3.5852	4.8869	4.0801	5.2454	6.4316	6.4616	5.5536
H10	2.2127	1.0978	2.0947	3.5168	4.4143	5.8435	3.1285	2.5802	2.5580		2.3549	3.8128	4.1546	4.2703	4.5530	6.5776	6.2645	6.0641
H11	3.5168	2.0958	1.0985	2.2114	2.9095	4.3025	3.8295	4.1417	4.1459	2.3549		3.1127	2.5079	3.2693	2.6751	5.0149	4.4761	4.8597
H12	2.7821	2.7326	2.1629	1.1027	2.1662	2.7832	2.0760	3.4613	3.5852	3.8128	3.1127		1.7687	2.5068	3.0761	3.7941	3.1494	2.5918
H13	3.9988	3.3002	2.1395	1.1063	2.1604	2.7558	3.6213	4.5601	4.8869	4.1546	2.5079	1.7687		3.0696	2.5195	3.7730	2.5641	3.1094
H14	3.8588	3.4556	2.7640	2.1615	1.1046	2.1722	3.4638	4.9067	4.0801	4.2703	3.2693	2.5068	3.0696		1.7681	2.5215	3.0938	2.5361
H15	4.7984	3.9007	2.7284	2.1665	1.1052	2.1687	4.5569	5.7241	5.2454	4.5530	2.6751	3.0761	2.5195	1.7681		2.5185	2.5306	3.0916
H16	6.0663	5.7007	4.7043	3.5124	2.1882	1.1015	5.4093	7.0101	6.4316	6.5776	5.0149	3.7941	3.7730	2.5215	2.5185		1.7818	1.7814
H17	5.8153	5.3497	4.1948	2.8144	2.1807	1.1027	5.1472	6.5809	6.4616	6.2645	4.4761	3.1494	2.5641	3.0938	2.5306	1.7818		1.7799
H18	5.0649	5.0350	4.2206	2.8112	2.1807	1.1027	4.2047	5.8810	5.5536	6.0641	4.8597	2.5918	3.1094	2.5361	3.0916	1.7814	1.7799

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.218		C1	C2	H10	115.642
C2	C1	H7	112.677		C2	C1	H8	110.731
C2	C1	H9	110.509		C2	C3	C4	127.333
C2	C3	H11	117.187		C3	C2	H10	117.139
C3	C4	C5	112.131		C3	C4	H12	111.190
C3	C4	H13	109.121		C4	C3	H11	115.452
C4	C5	C6	112.582		C4	C5	H14	108.756
C4	C5	H15	109.108		C5	C4	H12	109.233
C5	C4	H13	108.576		C5	C6	H16	111.557
C5	C6	H17	110.892		C5	C6	H18	110.890
C6	C5	H14	110.107		C6	C5	H15	109.798
H7	C1	H8	108.028		H7	C1	H9	107.894
H8	C1	H9	106.770		H12	C4	H13	106.395
H14	C5	H16	94.146		H16	C6	H17	107.877
H16	C6	H18	107.836		H17	C6	H18	107.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability