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

Vibrational Frequencies calculated at MP2/aug-cc-pVDZ

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.085319
Energy at 298.15K	-235.097496
HF Energy	-234.200850
Nuclear repulsion energy	230.645056

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/aug-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	3191	3061	41.49
2	A	3169	3039	12.87
3	A	3161	3031	5.44
4	A	3150	3021	31.43
5	A	3143	3015	46.81
6	A	3126	2998	14.33
7	A	3116	2989	21.37
8	A	3097	2970	0.54
9	A	3059	2934	52.80
10	A	3054	2929	17.01
11	A	3054	2929	29.35
12	A	3049	2924	7.14
13	A	1702	1632	3.85
14	A	1496	1435	6.37
15	A	1489	1428	6.93
16	A	1487	1426	3.36
17	A	1478	1418	0.50
18	A	1471	1410	2.26
19	A	1468	1408	3.89
20	A	1424	1365	7.74
21	A	1392	1335	2.19
22	A	1382	1325	2.83
23	A	1358	1302	0.37
24	A	1313	1259	0.06
25	A	1282	1229	0.58
26	A	1274	1222	1.64
27	A	1242	1191	0.26
28	A	1162	1115	0.08
29	A	1113	1068	1.98
30	A	1076	1032	1.31
31	A	1055	1012	0.58
32	A	1047	1004	2.99
33	A	1012	971	4.30
34	A	975	935	0.30
35	A	924	886	3.14
36	A	896	859	4.88
37	A	864	828	2.40
38	A	741	711	1.25
39	A	714	685	35.46
40	A	567	544	5.50
41	A	473	454	1.38
42	A	360	346	0.01
43	A	295	283	0.09
44	A	243	233	0.00
45	A	201	192	0.03
46	A	115	110	0.29
47	A	94	90	0.04
48	A	29	28	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36291.0 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 34803.1 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 MP2/aug-cc-pVDZ

A	B	C
0.24728	0.05354	0.04839

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.277	1.058	0.033
C2	1.981	-0.402	-0.201
C3	0.811	-1.038	0.051
C4	-0.448	-0.412	0.597
C5	-1.454	-0.079	-0.522
C6	-2.762	0.503	0.025
H7	1.400	1.609	0.402
H8	3.093	1.180	0.765
H9	2.609	1.537	-0.903
H10	2.800	-0.998	-0.623
H11	0.753	-2.105	-0.198
H12	-0.220	0.506	1.164
H13	-0.925	-1.110	1.308
H14	-0.980	0.635	-1.219
H15	-1.662	-0.993	-1.105
H16	-3.468	0.743	-0.786
H17	-3.255	-0.213	0.704
H18	-2.571	1.429	0.593

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5075	2.5579	3.1471	3.9392	5.0693	1.0993	1.1031	1.1029	2.2201	3.5189	2.7959	4.0716	3.5150	4.5844	5.8115	5.7152	4.8947
C2	1.5075		1.3558	2.5570	3.4648	4.8338	2.1784	2.1619	2.1554	1.0972	2.1003	2.7444	3.3504	3.2983	3.7996	5.5984	5.3168	4.9706
C3	2.5579	1.3558		1.5083	2.5254	3.8911	2.7350	3.2623	3.2827	2.1008	1.0976	2.1645	2.1443	2.7605	2.7299	4.7095	4.1996	4.2213
C4	3.1471	2.5570	1.5083		1.5405	2.5527	2.7461	3.8869	3.9235	3.5188	2.2232	1.1031	1.1051	2.1620	2.1691	3.5158	2.8156	2.8100
C5	3.9392	3.4648	2.5254	1.5405		1.5328	3.4420	4.8906	4.3887	4.3530	3.0134	2.1695	2.1663	1.1040	1.1044	2.1911	2.1829	2.1830
C6	5.0693	4.8338	3.8911	2.5527	1.5328		4.3231	5.9406	5.5477	5.7972	4.3825	2.7854	2.7607	2.1771	2.1740	1.1014	1.1025	1.1026
H7	1.0993	2.1784	2.7350	2.7461	3.4420	4.3231		1.7840	1.7798	3.1314	3.8183	2.1032	3.6912	3.0400	4.2919	5.0853	5.0081	3.9804
H8	1.1031	2.1619	3.2623	3.8869	4.8906	5.9406	1.7840		1.7727	2.5993	4.1478	3.4048	4.6574	4.5636	5.5528	6.7563	6.4996	5.6730
H9	1.1029	2.1554	3.2827	3.9235	4.3887	5.5477	1.7798	1.7727		2.5572	4.1485	3.6520	4.9382	3.7142	4.9684	6.1298	6.3267	5.3932
H10	2.2201	1.0972	2.1008	3.5188	4.3530	5.7972	3.1314	2.5993	2.5572		2.3663	3.8177	4.1975	4.1605	4.4878	6.5071	6.2480	6.0182
H11	3.5189	2.1003	1.0976	2.2232	3.0134	4.3825	3.8183	4.1478	4.1485	2.3663		3.1020	2.4649	3.3990	2.8084	5.1253	4.5229	4.9160
H12	2.7959	2.7444	2.1645	1.1031	2.1695	2.7854	2.1032	3.4048	3.6520	3.8177	3.1020		1.7692	2.5044	3.0780	3.7955	3.1526	2.5898
H13	4.0716	3.3504	2.1443	1.1051	2.1663	2.7607	3.6912	4.6574	4.9382	4.1975	2.4649	1.7692		3.0714	2.5253	3.7790	2.5687	3.1093
H14	3.5150	3.2983	2.7605	2.1620	1.1040	2.1771	3.0400	4.5636	3.7142	4.1605	3.3990	2.5044	3.0714		1.7691	2.5276	3.0966	2.5388
H15	4.5844	3.7996	2.7299	2.1691	1.1044	2.1740	4.2919	5.5528	4.9684	4.4878	2.8084	3.0780	2.5253	1.7691		2.5254	2.5332	3.0947
H16	5.8115	5.5984	4.7095	3.5158	2.1911	1.1014	5.0853	6.7563	6.1298	6.5071	5.1253	3.7955	3.7790	2.5276	2.5254		1.7820	1.7819
H17	5.7152	5.3168	4.1996	2.8156	2.1829	1.1025	5.0081	6.4996	6.3267	6.2480	4.5229	3.1526	2.5687	3.0966	2.5332	1.7820		1.7815
H18	4.8947	4.9706	4.2213	2.8100	2.1830	1.1026	3.9804	5.6730	5.3932	6.0182	4.9160	2.5898	3.1093	2.5388	3.0947	1.7819	1.7815

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	126.510		C1	C2	H10	116.040
C2	C1	H7	112.420		C2	C1	H8	110.864
C2	C1	H9	110.363		C2	C3	C4	126.361
C2	C3	H11	117.373		C3	C2	H10	117.449
C3	C4	C5	111.848		C3	C4	H12	111.019
C3	C4	H13	109.304		C4	C3	H11	116.222
C4	C5	C6	112.319		C4	C5	H14	108.552
C4	C5	H15	109.074		C5	C4	H12	109.183
C5	C4	H13	108.824		C5	C6	H16	111.514
C5	C6	H17	110.794		C5	C6	H18	110.800
C6	C5	H14	110.254		C6	C5	H15	109.989
H7	C1	H8	108.196		H7	C1	H9	107.837
H8	C1	H9	106.952		H12	C4	H13	106.496
H14	C5	H16	94.374		H16	C6	H17	107.908
H16	C6	H18	107.895		H17	C6	H18	107.783

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability