CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.734640
Energy at 298.15K	-235.747042
HF Energy	-235.360267
Nuclear repulsion energy	228.675493

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 B2PLYP=FULL/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3104	15.27
2	A	3154	3026	4.00
3	A	3141	3013	22.99
4	A	3114	2988	37.60
5	A	3110	2984	55.40
6	A	3082	2957	43.92
7	A	3064	2940	2.85
8	A	3050	2927	9.43
9	A	3047	2923	34.87
10	A	3036	2913	57.53
11	A	3027	2904	3.69
12	A	3021	2899	8.15
13	A	1704	1635	16.46
14	A	1524	1462	7.22
15	A	1516	1454	6.79
16	A	1512	1450	1.60
17	A	1500	1440	0.55
18	A	1493	1432	2.45
19	A	1466	1406	1.05
20	A	1423	1365	2.13
21	A	1404	1347	0.72
22	A	1364	1309	0.44
23	A	1345	1290	0.49
24	A	1330	1276	0.14
25	A	1323	1269	0.35
26	A	1282	1230	2.53
27	A	1260	1208	0.07
28	A	1207	1158	0.24
29	A	1136	1090	2.25
30	A	1076	1032	0.15
31	A	1058	1015	7.26
32	A	1035	993	10.90
33	A	1033	991	1.35
34	A	953	915	17.05
35	A	946	908	25.83
36	A	932	894	1.26
37	A	909	872	1.09
38	A	801	768	1.06
39	A	734	704	2.60
40	A	655	629	11.24
41	A	458	440	1.22
42	A	360	346	0.13
43	A	356	341	0.51
44	A	241	231	0.00
45	A	176	169	0.03
46	A	124	119	0.06
47	A	88	84	0.03
48	A	74	71	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36439.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 34960.1 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 B2PLYP=FULL/aug-cc-pVTZ

A	B	C
0.45623	0.04176	0.04100

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.072	-0.166	-0.438
C2	2.029	-0.212	0.384
C3	0.771	0.581	0.228
C4	-0.472	-0.301	0.086
C5	-1.764	0.501	-0.027
C6	-2.999	-0.380	-0.170
H7	3.078	0.484	-1.303
H8	3.950	-0.773	-0.273
H9	2.067	-0.879	1.238
H10	0.640	1.226	1.102
H11	0.858	1.238	-0.639
H12	-0.359	-0.938	-0.795
H13	-0.538	-0.973	0.945
H14	-1.868	1.137	0.854
H15	-1.694	1.174	-0.884
H16	-3.907	0.216	-0.250
H17	-2.932	-1.006	-1.060
H18	-3.109	-1.041	0.690

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3291	2.5096	3.5854	4.8990	6.0811	1.0816	1.0797	2.0808	3.1976	2.6296	3.5346	3.9492	5.2703	4.9710	6.9923	6.0945	6.3442
C2	1.3291		1.4951	2.5206	3.8810	5.0616	2.1048	2.1063	1.0849	2.1239	2.1260	2.7602	2.7355	4.1508	4.1701	5.9853	5.2278	5.2138
C3	2.5096	1.4951		1.5305	2.5487	3.9109	2.7708	3.4914	2.1984	1.0939	1.0916	2.1511	2.1542	2.7688	2.7685	4.7164	4.2293	4.2305
C4	3.5854	2.5206	1.5305		1.5242	2.5412	3.8920	4.4616	2.8482	2.1450	2.1590	1.0923	1.0932	2.1466	2.1467	3.4898	2.8036	2.8048
C5	4.8990	3.8810	2.5487	1.5242		1.5240	5.0072	5.8590	4.2641	2.7530	2.7912	2.1521	2.1495	1.0923	1.0922	2.1736	2.1680	2.1680
C6	6.0811	5.0616	3.9109	2.5412	1.5240		6.2421	6.9610	5.2823	4.1763	4.2089	2.7701	2.7666	2.1519	2.1515	1.0889	1.0898	1.0899
H7	1.0816	2.1048	2.7708	3.8920	5.0072	6.2421		1.8437	3.0558	3.5040	2.4370	3.7537	4.5000	5.4357	4.8399	7.0692	6.1968	6.6768
H8	1.0797	2.1063	3.4914	4.4616	5.8590	6.9610	1.8437		2.4167	4.1037	3.7064	4.3432	4.6543	6.2265	6.0014	7.9190	6.9308	7.1296
H9	2.0808	1.0849	2.1984	2.8482	4.2641	5.2823	3.0558	2.4167		2.5472	3.0774	3.1657	2.6231	4.4386	4.7821	6.2536	5.5038	5.2080
H10	3.1976	2.1239	1.0939	2.1450	2.7530	4.1763	3.5040	4.1037	2.5472		1.7546	3.0455	2.4995	2.5219	3.0650	4.8502	4.7342	4.4005
H11	2.6296	2.1260	1.0916	2.1590	2.7912	4.2089	2.4370	3.7064	3.0774	1.7546		2.4972	3.0570	3.1099	2.5643	4.8888	4.4241	4.7640
H12	3.5346	2.7602	2.1511	1.0923	2.1521	2.7701	3.7537	4.3432	3.1657	3.0455	2.4972		1.7493	3.0500	2.5000	3.7708	2.5880	3.1274
H13	3.9492	2.7355	2.1542	1.0932	2.1495	2.7666	4.5000	4.6543	2.6231	2.4995	3.0570	1.7493		2.4963	3.0485	3.7676	3.1232	2.5851
H14	5.2703	4.1508	2.7688	2.1466	1.0923	2.1519	5.4357	6.2265	4.4386	2.5219	3.1099	3.0500	2.4963		1.7476	2.4951	3.0639	2.5120
H15	4.9710	4.1701	2.7685	2.1467	1.0922	2.1515	4.8399	6.0014	4.7821	3.0650	2.5643	2.5000	3.0485	1.7476		2.4937	2.5129	3.0636
H16	6.9923	5.9853	4.7164	3.4898	2.1736	1.0889	7.0692	7.9190	6.2536	4.8502	4.8888	3.7708	3.7676	2.4951	2.4937		1.7603	1.7603
H17	6.0945	5.2278	4.2293	2.8036	2.1680	1.0898	6.1968	6.9308	5.5038	4.7342	4.4241	2.5880	3.1232	3.0639	2.5129	1.7603		1.7592
H18	6.3442	5.2138	4.2305	2.8048	2.1680	1.0899	6.6768	7.1296	5.2080	4.4005	4.7640	3.1274	2.5851	2.5120	3.0636	1.7603	1.7592

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	125.293	C1	C2	H9	118.730
C2	C1	H7	121.303	C2	C1	H8	121.606
C2	C3	C4	112.830	C2	C3	H10	109.257
C2	C3	H11	109.562	C3	C2	H9	115.973
C3	C4	C5	113.091	C3	C4	H12	109.055
C3	C4	H13	109.248	C4	C3	H10	108.486
C4	C3	H11	109.717	C4	C5	C6	112.956
C4	C5	H14	109.135	C4	C5	H15	109.153
C5	C4	H12	109.572	C5	C4	H13	109.310
C5	C6	H16	111.499	C5	C6	H17	110.993
C5	C6	H18	110.986	C6	C5	H14	109.569
C6	C5	H15	109.546	H7	C1	H8	117.091
H10	C3	H11	106.802	H12	C4	H13	106.340
H14	C5	H15	106.259	H16	C6	H17	107.788
H16	C6	H18	107.784	H17	C6	H18	107.621

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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