CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-235.144727
Energy at 298.15K	-235.157152
HF Energy	-234.252682
Nuclear repulsion energy	228.783199

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	3116	14.20
2	A	3193	3026	4.19
3	A	3181	3015	21.38
4	A	3168	3003	33.80
5	A	3166	3001	50.28
6	A	3136	2973	44.47
7	A	3119	2956	0.53
8	A	3106	2944	1.26
9	A	3078	2918	66.32
10	A	3076	2916	28.20
11	A	3067	2907	10.02
12	A	3061	2901	4.43
13	A	1703	1615	8.50
14	A	1530	1450	6.65
15	A	1523	1443	7.17
16	A	1517	1438	1.84
17	A	1507	1428	0.50
18	A	1501	1422	2.44
19	A	1475	1398	0.93
20	A	1435	1360	2.70
21	A	1421	1347	0.52
22	A	1372	1301	0.50
23	A	1347	1276	0.65
24	A	1334	1264	0.19
25	A	1328	1259	0.52
26	A	1281	1214	1.98
27	A	1266	1200	0.10
28	A	1216	1152	0.27
29	A	1147	1087	2.19
30	A	1098	1040	0.17
31	A	1062	1007	3.90
32	A	1051	996	0.76
33	A	1014	961	19.20
34	A	959	909	1.08
35	A	940	891	0.65
36	A	920	873	1.05
37	A	875	830	40.72
38	A	814	772	0.93
39	A	746	707	1.70
40	A	643	610	11.00
41	A	464	440	0.91
42	A	364	345	0.04
43	A	358	339	0.72
44	A	247	234	0.00
45	A	175	166	0.06
46	A	129	122	0.07
47	A	91	86	0.02
48	A	76	72	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36780.6 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 34864.4 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/TZVP

A	B	C
0.44495	0.04207	0.04134

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.051	-0.177	-0.458
C2	2.026	-0.207	0.397
C3	0.770	0.591	0.238
C4	-0.469	-0.295	0.111
C5	-1.757	0.503	-0.048
C6	-2.988	-0.389	-0.171
H7	3.032	0.462	-1.332
H8	3.930	-0.789	-0.309
H9	2.078	-0.861	1.264
H10	0.643	1.254	1.101
H11	0.854	1.227	-0.647
H12	-0.342	-0.957	-0.751
H13	-0.547	-0.938	0.994
H14	-1.870	1.172	0.810
H15	-1.674	1.138	-0.934
H16	-3.898	0.199	-0.293
H17	-2.898	-1.052	-1.033
H18	-3.105	-1.011	0.718

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3346	2.5052	3.5677	4.8734	6.0489	1.0835	1.0816	2.0922	3.2057	2.6139	3.4939	3.9539	5.2578	4.9279	6.9609	6.0402	6.3221
C2	1.3346		1.4963	2.5134	3.8752	5.0492	2.1094	2.1127	1.0873	2.1314	2.1259	2.7370	2.7413	4.1538	4.1563	5.9780	5.1968	5.2035
C3	2.5052	1.4963		1.5291	2.5454	3.9051	2.7569	3.4915	2.2069	1.0953	1.0938	2.1478	2.1552	2.7634	2.7661	4.7147	4.2158	4.2204
C4	3.5677	2.5134	1.5291		1.5236	2.5358	3.8622	4.4471	2.8528	2.1489	2.1551	1.0941	1.0949	2.1458	2.1445	3.4876	2.7893	2.7976
C5	4.8734	3.8752	2.5454	1.5236		1.5242	4.9590	5.8385	4.2770	2.7654	2.7759	2.1510	2.1507	1.0938	1.0937	2.1757	2.1654	2.1662
C6	6.0489	5.0492	3.9051	2.5358	1.5242		6.1895	6.9309	5.2862	4.1832	4.1951	2.7670	2.7592	2.1558	2.1536	1.0906	1.0914	1.0914
H7	1.0835	2.1094	2.7569	3.8622	4.9590	6.1895		1.8490	3.0660	3.5009	2.4076	3.7065	4.4927	5.3968	4.7714	7.0125	6.1277	6.6360
H8	1.0816	2.1127	3.4915	4.4471	5.8385	6.9309	1.8490		2.4310	4.1194	3.6933	4.2988	4.6658	6.2246	5.9595	7.8904	6.8716	7.1132
H9	2.0922	1.0873	2.2069	2.8528	4.2770	5.2862	3.0660	2.4310		2.5612	3.0839	3.1510	2.6405	4.4644	4.7864	6.2659	5.4839	5.2138
H10	3.2057	2.1314	1.0953	2.1489	2.7654	4.1832	3.5009	4.1194	2.5612		1.7615	3.0479	2.4969	2.5314	3.0866	4.8658	4.7341	4.3956
H11	2.6139	2.1259	1.0938	2.1551	2.7759	4.1951	2.4076	3.6933	3.0839	1.7615		2.4923	3.0572	3.0902	2.5465	4.8751	4.4072	4.7484
H12	3.4939	2.7370	2.1478	1.0941	2.1510	2.7670	3.7065	4.2988	3.1510	3.0479	2.4923		1.7571	3.0501	2.4889	3.7667	2.5728	3.1295
H13	3.9539	2.7413	2.1552	1.0949	2.1507	2.7592	4.4927	4.6658	2.6405	2.4969	3.0572	1.7571		2.4976	3.0492	3.7650	3.1057	2.5732
H14	5.2578	4.1538	2.7634	2.1458	1.0938	2.1558	5.3968	6.2246	4.4644	2.5314	3.0902	3.0501	2.4976		1.7554	2.5048	3.0659	2.5094
H15	4.9279	4.1563	2.7661	2.1445	1.0937	2.1536	4.7714	5.9595	4.7864	3.0866	2.5465	2.4889	3.0492	1.7554		2.4974	2.5107	3.0649
H16	6.9609	5.9780	4.7147	3.4876	2.1757	1.0906	7.0125	7.8904	6.2659	4.8658	4.8751	3.7667	3.7650	2.5048	2.4974		1.7647	1.7650
H17	6.0402	5.1968	4.2158	2.7893	2.1654	1.0914	6.1277	6.8716	5.4839	4.7341	4.4072	2.5728	3.1057	3.0659	2.5107	1.7647		1.7640
H18	6.3221	5.2035	4.2204	2.7976	2.1662	1.0914	6.6360	7.1132	5.2138	4.3956	4.7484	3.1295	2.5732	2.5094	3.0649	1.7650	1.7640

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	124.388	C1	C2	H9	119.153
C2	C1	H7	121.111	C2	C1	H8	121.587
C2	C3	C4	112.349	C2	C3	H10	109.683
C2	C3	H11	109.342	C3	C2	H9	116.448
C3	C4	C5	112.989	C3	C4	H12	108.792
C3	C4	H13	109.326	C4	C3	H10	108.805
C4	C3	H11	109.373	C4	C5	C6	112.612
C4	C5	H14	109.025	C4	C5	H15	108.929
C5	C4	H12	109.419	C5	C4	H13	109.349
C5	C6	H16	111.548	C5	C6	H17	110.672
C5	C6	H18	110.734	C6	C5	H14	109.765
C6	C5	H15	109.605	H7	C1	H8	117.301
H10	C3	H11	107.150	H12	C4	H13	106.774
H14	C5	H15	106.728	H16	C6	H17	107.947
H16	C6	H18	107.974	H17	C6	H18	107.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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