CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-233.436757
Energy at 298.15K	-233.449263
HF Energy	-232.879343
Nuclear repulsion energy	226.476421

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3086	19.02
2	A	3173	3008	4.44
3	A	3161	2996	30.52
4	A	3157	2993	43.57
5	A	3154	2990	30.90
6	A	3132	2969	25.53
7	A	3111	2949	0.58
8	A	3100	2939	2.04
9	A	3081	2920	48.76
10	A	3079	2919	19.38
11	A	3070	2910	5.14
12	A	3061	2902	7.39
13	A	1691	1603	4.14
14	A	1607	1523	4.87
15	A	1603	1520	6.73
16	A	1595	1512	2.53
17	A	1584	1502	0.26
18	A	1574	1492	2.09
19	A	1533	1453	0.81
20	A	1493	1415	3.51
21	A	1430	1356	0.64
22	A	1407	1333	0.78
23	A	1396	1324	0.39
24	A	1383	1311	0.23
25	A	1373	1301	0.52
26	A	1336	1267	0.08
27	A	1313	1245	0.19
28	A	1243	1178	0.45
29	A	1160	1099	4.80
30	A	1100	1043	5.74
31	A	1054	999	3.40
32	A	1049	994	13.23
33	A	1006	954	1.04
34	A	984	932	2.85
35	A	960	910	36.25
36	A	952	903	7.32
37	A	902	855	1.23
38	A	834	791	0.74
39	A	756	717	4.08
40	A	662	628	11.92
41	A	469	445	0.80
42	A	373	353	0.43
43	A	361	343	0.11
44	A	256	243	0.00
45	A	181	172	0.02
46	A	131	124	0.06
47	A	96	91	0.00
48	A	71	68	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37224.3 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 35288.7 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/3-21G*

A	B	C
0.42188	0.04143	0.04063

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.056	-0.292	-0.440
C2	2.056	-0.113	0.438
C3	0.782	0.661	0.146
C4	-0.464	-0.271	0.151
C5	-1.780	0.500	-0.115
C6	-3.013	-0.440	-0.114
H7	3.023	0.143	-1.435
H8	3.941	-0.873	-0.195
H9	2.119	-0.565	1.428
H10	0.640	1.449	0.899
H11	0.866	1.147	-0.836
H12	-0.329	-1.043	-0.618
H13	-0.532	-0.780	1.122
H14	-1.904	1.273	0.654
H15	-1.706	1.010	-1.084
H16	-3.935	0.120	-0.304
H17	-2.906	-1.206	-0.889
H18	-3.106	-0.942	0.856

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	2.5340	3.5690	4.9114	6.0795	1.0875	1.0858	2.1077	3.2649	2.6503	3.4720	3.9432	5.3151	4.9788	7.0044	6.0485	6.3301
C2	1.3424		1.5190	2.5412	3.9244	5.1096	2.1237	2.1281	1.0903	2.1581	2.1510	2.7694	2.7588	4.2017	4.2112	6.0416	5.2519	5.2450
C3	2.5340	1.5190		1.5555	2.5808	3.9600	2.7907	3.5274	2.2211	1.0990	1.0987	2.1725	2.1806	2.8018	2.7978	4.7694	4.2616	4.2649
C4	3.5690	2.5412	1.5555		1.5484	2.5685	3.8525	4.4586	2.8961	2.1756	2.1792	1.0977	1.0987	2.1706	2.1699	3.5227	2.8148	2.8159
C5	4.9114	3.9244	2.5808	1.5484		1.5500	4.9937	5.8836	4.3265	2.7904	2.8176	2.1765	2.1742	1.0977	1.0977	2.1961	2.1858	2.1859
C6	6.0795	5.1096	3.9600	2.5685	1.5500		6.2060	6.9673	5.3597	4.2350	4.2523	2.7963	2.7925	2.1802	2.1797	1.0954	1.0956	1.0957
H7	1.0875	2.1237	2.7907	3.8525	4.9937	6.2060		1.8474	3.0856	3.5819	2.4531	3.6482	4.4751	5.4694	4.8201	7.0489	6.1048	6.6322
H8	1.0858	2.1281	3.5274	4.4586	5.8836	6.9673	1.8474		2.4597	4.1810	3.7338	4.2939	4.6631	6.2839	6.0180	7.9385	6.8897	7.1248
H9	2.1077	1.0903	2.2211	2.8961	4.3265	5.3597	3.0856	2.4597		2.5542	3.1027	3.2259	2.6768	4.4905	4.8398	6.3338	5.5705	5.2694
H10	3.2649	2.1581	1.0990	2.1756	2.7904	4.2350	3.5819	4.1810	2.5542		1.7751	3.0734	2.5281	2.5619	3.1032	4.9135	4.7771	4.4438
H11	2.6503	2.1510	1.0987	2.1792	2.8176	4.2523	2.4531	3.7338	3.1027	1.7751		2.5035	3.0818	3.1476	2.5875	4.9379	4.4459	4.7955
H12	3.4720	2.7694	2.1725	1.0977	2.1765	2.7963	3.6482	4.2939	3.2259	3.0734	2.5035		1.7709	3.0758	2.5149	3.8015	2.5963	3.1452
H13	3.9432	2.7588	2.1806	1.0987	2.1742	2.7925	4.4751	4.6631	2.6768	2.5281	3.0818	1.7709		2.5139	3.0741	3.7980	3.1405	2.5929
H14	5.3151	4.2017	2.8018	2.1706	1.0977	2.1802	5.4694	6.2839	4.4905	2.5619	3.1476	3.0758	2.5139		1.7692	2.5242	3.0876	2.5280
H15	4.9788	4.2112	2.7978	2.1699	1.0977	2.1797	4.8201	6.0180	4.8398	3.1032	2.5875	2.5149	3.0741	1.7692		2.5235	2.5276	3.0874
H16	7.0044	6.0416	4.7694	3.5227	2.1961	1.0954	7.0489	7.9385	6.3338	4.9135	4.9379	3.8015	3.7980	2.5242	2.5235		1.7776	1.7776
H17	6.0485	5.2519	4.2616	2.8148	2.1858	1.0956	6.1048	6.8897	5.5705	4.7771	4.4459	2.5963	3.1405	3.0876	2.5276	1.7776		1.7764
H18	6.3301	5.2450	4.2649	2.8159	2.1859	1.0957	6.6322	7.1248	5.2694	4.4438	4.7955	3.1452	2.5929	2.5280	3.0874	1.7776	1.7764

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	124.535	C1	C2	H9	119.725
C2	C1	H7	121.496	C2	C1	H8	122.070
C2	C3	C4	111.487	C2	C3	H10	110.009
C2	C3	H11	109.471	C3	C2	H9	115.716
C3	C4	C5	112.499	C3	C4	H12	108.711
C3	C4	H13	109.276	C4	C3	H10	108.875
C4	C3	H11	109.172	C4	C5	C6	111.986
C4	C5	H14	109.039	C4	C5	H15	108.988
C5	C4	H12	109.493	C5	C4	H13	109.264
C5	C6	H16	111.063	C5	C6	H17	110.237
C5	C6	H18	110.247	C6	C5	H14	109.676
C6	C5	H15	109.646	H7	C1	H8	116.433
H10	C3	H11	107.745	H12	C4	H13	107.469
H14	C5	H15	107.393	H16	C6	H17	108.451
H16	C6	H18	108.444	H17	C6	H18	108.322

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/3-21G*

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: MP2=FULL/3-21G*

States and conformations

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