CCCBDB calculation results Page

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

Energy calculated at MP4=FULL/6-31G*

	hartrees
Energy at 0K	-235.078580
Energy at 298.15K	-235.090990
HF Energy	-234.173442
Nuclear repulsion energy	227.559427

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 MP4=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3247	3122
2	A	3162	3041
3	A	3143	3022
4	A	3134	3014
5	A	3131	3011
6	A	3093	2974
7	A	3074	2956
8	A	3064	2946
9	A	3052	2935
10	A	3040	2923
11	A	3031	2915
12	A	3025	2909
13	A	1714	1648
14	A	1557	1497
15	A	1546	1487
16	A	1545	1486
17	A	1536	1477
18	A	1529	1471
19	A	1485	1428
20	A	1459	1403
21	A	1438	1383
22	A	1383	1330
23	A	1357	1305
24	A	1343	1292
25	A	1337	1285
26	A	1292	1243
27	A	1278	1229
28	A	1226	1179
29	A	1151	1107
30	A	1100	1057
31	A	1071	1030
32	A	1055	1015
33	A	1018	979
34	A	962	925
35	A	944	908
36	A	924	888
37	A	910	875
38	A	813	781
39	A	744	715
40	A	647	622
41	A	462	444
42	A	363	349
43	A	362	348
44	A	255	245
45	A	179	172
46	A	129	124
47	A	93	89
48	A	77	74

Unscaled Zero Point Vibrational Energy (zpe) 36738.4 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 35327.6 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 MP4=FULL/6-31G*

A	B	C
0.44078	0.04164	0.04090

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

Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.068	-0.201	-0.450
C2	2.036	-0.186	0.408
C3	0.771	0.605	0.213
C4	-0.470	-0.292	0.110
C5	-1.768	0.500	-0.054
C6	-3.001	-0.399	-0.160
H7	3.059	0.393	-1.364
H8	3.958	-0.802	-0.268
H9	2.086	-0.799	1.313
H10	0.637	1.304	1.055
H11	0.860	1.220	-0.697
H12	-0.347	-0.979	-0.742
H13	-0.540	-0.925	1.010
H14	-1.883	1.187	0.800
H15	-1.694	1.135	-0.951
H16	-3.920	0.191	-0.277
H17	-2.921	-1.073	-1.023
H18	-3.112	-1.020	0.739

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3424	2.5227	3.5834	4.9033	6.0795	1.0905	1.0888	2.1050	3.2313	2.6379	3.5145	3.9588	5.2916	4.9715	7.0010	6.0791	6.3461
C2	1.3424		1.5039	2.5257	3.8930	5.0732	2.1265	2.1290	1.0946	2.1436	2.1399	2.7620	2.7463	4.1704	4.1836	6.0064	5.2346	5.2249
C3	2.5227	1.5039		1.5350	2.5558	3.9214	2.7863	3.5164	2.2157	1.1030	1.1013	2.1612	2.1669	2.7800	2.7774	4.7346	4.2394	4.2418
C4	3.5834	2.5257	1.5350		1.5299	2.5476	3.8849	4.4733	2.8700	2.1603	2.1689	1.1015	1.1025	2.1587	2.1585	3.5046	2.8104	2.8113
C5	4.9033	3.8930	2.5558	1.5299		1.5295	5.0029	5.8765	4.2907	2.7676	2.7995	2.1645	2.1615	1.1014	1.1013	2.1848	2.1778	2.1779
C6	6.0795	5.0732	3.9214	2.5476	1.5295		6.2287	6.9716	5.3109	4.1964	4.2205	2.7790	2.7754	2.1648	2.1644	1.0977	1.0984	1.0984
H7	1.0905	2.1265	2.7863	3.8849	5.0029	6.2287		1.8539	3.0881	3.5424	2.4425	3.7234	4.5078	5.4527	4.8281	7.0653	6.1655	6.6701
H8	1.0888	2.1290	3.5164	4.4733	5.8765	6.9716	1.8539		2.4511	4.1494	3.7244	4.3342	4.6775	6.2619	6.0136	7.9399	6.9252	7.1443
H9	2.1050	1.0946	2.2157	2.8700	4.2907	5.3109	3.0881	2.4511		2.5669	3.1014	3.1897	2.6460	4.4671	4.8117	6.2906	5.5316	5.2334
H10	3.2313	2.1436	1.1030	2.1603	2.7676	4.1964	3.5424	4.1494	2.5669		1.7677	3.0677	2.5213	2.5351	3.0799	4.8759	4.7565	4.4215
H11	2.6379	2.1399	1.1013	2.1689	2.7995	4.2205	2.4425	3.7244	3.1014	1.7677		2.5084	3.0775	3.1244	2.5678	4.9067	4.4331	4.7799
H12	3.5145	2.7620	2.1612	1.1015	2.1645	2.7790	3.7234	4.3342	3.1897	3.0677	2.5084		1.7634	3.0710	2.5154	3.7884	2.5910	3.1373
H13	3.9588	2.7463	2.1669	1.1025	2.1615	2.7754	4.5078	4.6775	2.6460	2.5213	3.0775	1.7634		2.5117	3.0690	3.7847	3.1341	2.5876
H14	5.2916	4.1704	2.7800	2.1587	1.1014	2.1648	5.4527	6.2619	4.4671	2.5351	3.1244	3.0710	2.5117		1.7619	2.5102	3.0835	2.5263
H15	4.9715	4.1836	2.7774	2.1585	1.1013	2.1644	4.8281	6.0136	4.8117	3.0799	2.5678	2.5154	3.0690	1.7619		2.5094	2.5261	3.0833
H16	7.0010	6.0064	4.7346	3.5046	2.1848	1.0977	7.0653	7.9399	6.2906	4.8759	4.9067	3.7884	3.7847	2.5102	2.5094		1.7753	1.7753
H17	6.0791	5.2346	4.2394	2.8104	2.1778	1.0984	6.1655	6.9252	5.5316	4.7565	4.4331	2.5910	3.1341	3.0835	2.5261	1.7753		1.7739
H18	6.3461	5.2249	4.2418	2.8113	2.1779	1.0984	6.6701	7.1443	5.2334	4.4215	4.7799	3.1373	2.5876	2.5263	3.0833	1.7753	1.7739

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	124.728	C1	C2	H9	119.141
C2	C1	H7	121.524	C2	C1	H8	121.907
C2	C3	C4	112.424	C2	C3	H10	109.674
C2	C3	H11	109.480	C3	C2	H9	116.121
C3	C4	C5	113.002	C3	C4	H12	109.008
C3	C4	H13	109.391	C4	C3	H10	108.848
C4	C3	H11	109.615	C4	C5	C6	112.762
C4	C5	H14	109.166	C4	C5	H15	109.153
C5	C4	H12	109.612	C5	C4	H13	109.322
C5	C6	H16	111.475	C5	C6	H17	110.873
C5	C6	H18	110.879	C6	C5	H14	109.670
C6	C5	H15	109.641	H7	C1	H8	116.569
H10	C3	H11	106.631	H12	C4	H13	106.283
H14	C5	H15	106.237	H16	C6	H17	107.880
H16	C6	H18	107.872	H17	C6	H18	107.708

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP4=FULL/6-31G*

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: MP4=FULL/6-31G*

States and conformations

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