CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-235.127673
Energy at 298.15K	-235.140118
HF Energy	-234.193016
Nuclear repulsion energy	226.909177

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 MP3=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	3093	16.34
2	A	3198	3007	5.21
3	A	3186	2996	20.47
4	A	3172	2983	34.47
5	A	3167	2978	49.52
6	A	3135	2948	54.51
7	A	3119	2933	0.98
8	A	3105	2920	1.57
9	A	3083	2899	22.00
10	A	3078	2894	75.29
11	A	3070	2887	14.16
12	A	3068	2885	2.57
13	A	1748	1643	6.48
14	A	1515	1424	4.52
15	A	1504	1414	1.05
16	A	1503	1414	5.88
17	A	1493	1404	0.59
18	A	1488	1399	2.08
19	A	1466	1378	0.87
20	A	1433	1348	1.25
21	A	1422	1337	0.63
22	A	1368	1286	0.67
23	A	1339	1259	0.60
24	A	1326	1247	0.14
25	A	1321	1242	0.51
26	A	1272	1196	5.98
27	A	1257	1182	0.10
28	A	1208	1136	0.29
29	A	1141	1073	1.73
30	A	1104	1038	0.20
31	A	1067	1003	1.68
32	A	1051	988	3.86
33	A	1030	968	11.30
34	A	956	899	0.37
35	A	941	885	30.96
36	A	931	875	1.69
37	A	919	865	0.96
38	A	802	754	0.63
39	A	743	699	1.95
40	A	651	612	8.59
41	A	458	431	0.90
42	A	363	342	0.06
43	A	358	336	0.43
44	A	256	241	0.00
45	A	175	164	0.02
46	A	130	122	0.04
47	A	94	88	0.01
48	A	76	71	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36787.9 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 34591.6 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 MP3=FULL/cc-pVDZ

A	B	C
0.44048	0.04137	0.04064

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

Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.080	-0.190	-0.451
C2	2.043	-0.195	0.404
C3	0.773	0.599	0.219
C4	-0.473	-0.295	0.103
C5	-1.774	0.503	-0.045
C6	-3.010	-0.395	-0.165
H7	3.065	0.423	-1.358
H8	3.973	-0.795	-0.271
H9	2.095	-0.826	1.302
H10	0.640	1.284	1.078
H11	0.862	1.232	-0.682
H12	-0.353	-0.972	-0.763
H13	-0.542	-0.944	0.997
H14	-1.887	1.177	0.825
H15	-1.701	1.155	-0.935
H16	-3.932	0.200	-0.271
H17	-2.932	-1.057	-1.044
H18	-3.121	-1.035	0.727

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3435	2.5283	3.5971	4.9195	6.1000	1.0955	1.0937	2.1085	3.2346	2.6448	3.5337	3.9724	5.3070	4.9892	7.0248	6.1025	6.3675
C2	1.3435		1.5095	2.5364	3.9065	5.0896	2.1292	2.1304	1.0985	2.1470	2.1476	2.7761	2.7563	4.1842	4.1989	6.0265	5.2530	5.2420
C3	2.5283	1.5095		1.5380	2.5623	3.9304	2.7883	3.5246	2.2251	1.1066	1.1047	2.1677	2.1716	2.7887	2.7853	4.7473	4.2502	4.2531
C4	3.5971	2.5364	1.5380		1.5333	2.5533	3.8954	4.4897	2.8833	2.1638	2.1750	1.1059	1.1067	2.1650	2.1647	3.5142	2.8183	2.8190
C5	4.9195	3.9065	2.5623	1.5333		1.5327	5.0152	5.8960	4.3066	2.7744	2.8080	2.1707	2.1672	1.1057	1.1057	2.1911	2.1849	2.1851
C6	6.1000	5.0896	3.9304	2.5533	1.5327		6.2458	6.9956	5.3293	4.2056	4.2317	2.7847	2.7829	2.1706	2.1701	1.1021	1.1034	1.1035
H7	1.0955	2.1292	2.7883	3.8954	5.0152	6.2458		1.8684	3.0951	3.5440	2.4429	3.7396	4.5201	5.4646	4.8404	7.0852	6.1855	6.6893
H8	1.0937	2.1304	3.5246	4.4897	5.8960	6.9956	1.8684		2.4495	4.1530	3.7359	4.3571	4.6919	6.2792	6.0358	7.9675	6.9530	7.1676
H9	2.1085	1.0985	2.2251	2.8833	4.3066	5.3293	3.0951	2.4495		2.5724	3.1132	3.2054	2.6571	4.4830	4.8302	6.3128	5.5520	5.2515
H10	3.2346	2.1470	1.1066	2.1638	2.7744	4.2056	3.5440	4.1530	2.5724		1.7749	3.0762	2.5232	2.5421	3.0897	4.8886	4.7688	4.4320
H11	2.6448	2.1476	1.1047	2.1750	2.8080	4.2317	2.4429	3.7359	3.1132	1.7749		2.5178	3.0863	3.1351	2.5759	4.9210	4.4457	4.7944
H12	3.5337	2.7761	2.1677	1.1059	2.1707	2.7847	3.7396	4.3571	3.2054	3.0762	2.5178		1.7703	3.0811	2.5240	3.7986	2.5960	3.1444
H13	3.9724	2.7563	2.1716	1.1067	2.1672	2.7829	4.5201	4.6919	2.6571	2.5232	3.0863	1.7703		2.5177	3.0789	3.7959	3.1448	2.5945
H14	5.3070	4.1842	2.7887	2.1650	1.1057	2.1706	5.4646	6.2792	4.4830	2.5421	3.1351	3.0811	2.5177		1.7690	2.5172	3.0942	2.5346
H15	4.9892	4.1989	2.7853	2.1647	1.1057	2.1701	4.8404	6.0358	4.8302	3.0897	2.5759	2.5240	3.0789	1.7690		2.5165	2.5341	3.0941
H16	7.0248	6.0265	4.7473	3.5142	2.1911	1.1021	7.0852	7.9675	6.3128	4.8886	4.9210	3.7986	3.7959	2.5172	2.5165		1.7829	1.7828
H17	6.1025	5.2530	4.2502	2.8183	2.1849	1.1034	6.1855	6.9530	5.5520	4.7688	4.4457	2.5960	3.1448	3.0942	2.5341	1.7829		1.7812
H18	6.3675	5.2420	4.2531	2.8190	2.1851	1.1035	6.6893	7.1676	5.2515	4.4320	4.7944	3.1444	2.5945	2.5346	3.0941	1.7828	1.7812

picture of hex-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.697	C1	C2	H9	119.070
C2	C1	H7	121.281	C2	C1	H8	121.544
C2	C3	C4	112.664	C2	C3	H10	109.341
C2	C3	H11	109.495	C3	C2	H9	116.226
C3	C4	C5	113.080	C3	C4	H12	109.058
C3	C4	H13	109.304	C4	C3	H10	108.709
C4	C3	H11	109.690	C4	C5	C6	112.775
C4	C5	H14	109.173	C4	C5	H15	109.158
C5	C4	H12	109.608	C5	C4	H13	109.287
C5	C6	H16	111.482	C5	C6	H17	110.906
C5	C6	H18	110.919	C6	C5	H14	109.649
C6	C5	H15	109.618	H7	C1	H8	117.175
H10	C3	H11	106.765	H12	C4	H13	106.276
H14	C5	H15	106.256	H16	C6	H17	107.877
H16	C6	H18	107.867	H17	C6	H18	107.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (hex-1-ene)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

	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 (hex-1-ene)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂ (hex-1-ene)