CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-235.242609
Energy at 298.15K	-235.255024
HF Energy	-234.234108
Nuclear repulsion energy	228.355135

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3111	15.19
2	A	3185	3021	4.74
3	A	3173	3010	21.96
4	A	3167	3004	32.98
5	A	3164	3002	46.75
6	A	3133	2972	45.40
7	A	3117	2957	0.24
8	A	3103	2944	0.94
9	A	3076	2918	49.09
10	A	3074	2916	43.06
11	A	3064	2907	12.94
12	A	3059	2902	2.64
13	A	1701	1614	7.10
14	A	1527	1449	6.17
15	A	1520	1442	7.46
16	A	1515	1437	2.12
17	A	1504	1427	0.75
18	A	1497	1420	2.07
19	A	1462	1387	1.46
20	A	1429	1355	3.40
21	A	1415	1342	0.25
22	A	1361	1291	0.62
23	A	1344	1275	0.59
24	A	1327	1259	0.19
25	A	1319	1251	0.69
26	A	1270	1205	1.27
27	A	1262	1197	0.14
28	A	1210	1147	0.30
29	A	1143	1084	2.51
30	A	1104	1047	0.19
31	A	1063	1008	2.23
32	A	1050	996	3.15
33	A	1023	970	17.65
34	A	957	908	0.88
35	A	933	885	1.03
36	A	921	874	1.11
37	A	910	863	37.06
38	A	807	765	0.73
39	A	743	705	2.15
40	A	650	616	10.84
41	A	458	434	0.90
42	A	362	344	0.09
43	A	359	340	0.57
44	A	251	238	0.00
45	A	176	167	0.03
46	A	125	119	0.04
47	A	90	85	0.01
48	A	73	69	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36724.7 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 34837.1 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 MP2=FULL/6-311G**

A	B	C
0.43540	0.04209	0.04133

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.042	-0.249	-0.446
C2	2.032	-0.144	0.426
C3	0.772	0.629	0.175
C4	-0.463	-0.276	0.132
C5	-1.763	0.495	-0.085
C6	-2.985	-0.418	-0.136
H7	3.007	0.258	-1.407
H8	3.925	-0.839	-0.224
H9	2.098	-0.667	1.380
H10	0.633	1.378	0.967
H11	0.858	1.174	-0.773
H12	-0.336	-1.013	-0.671
H13	-0.531	-0.843	1.071
H14	-1.882	1.229	0.722
H15	-1.687	1.065	-1.019
H16	-3.905	0.152	-0.295
H17	-2.892	-1.143	-0.950
H18	-3.090	-0.976	0.800

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3390	2.5122	3.5530	4.8755	6.0377	1.0864	1.0847	2.0983	3.2319	2.6269	3.4700	3.9265	5.2719	4.9418	6.9605	6.0216	6.2997
C2	1.3390		1.4993	2.5160	3.8818	5.0561	2.1146	2.1189	1.0902	2.1360	2.1333	2.7501	2.7333	4.1580	4.1692	5.9881	5.2089	5.2028
C3	2.5122	1.4993		1.5322	2.5514	3.9128	2.7633	3.5008	2.2115	1.0982	1.0967	2.1535	2.1599	2.7750	2.7683	4.7249	4.2223	4.2288
C4	3.5530	2.5160	1.5322		1.5266	2.5402	3.8339	4.4385	2.8759	2.1527	2.1607	1.0972	1.0980	2.1506	2.1500	3.4946	2.7962	2.7991
C5	4.8755	3.8818	2.5514	1.5266		1.5267	4.9553	5.8436	4.2897	2.7614	2.7934	2.1574	2.1548	1.0968	1.0967	2.1801	2.1695	2.1697
C6	6.0377	5.0561	3.9128	2.5402	1.5267		6.1629	6.9236	5.3106	4.1874	4.2085	2.7681	2.7681	2.1599	2.1594	1.0935	1.0942	1.0943
H7	1.0864	2.1146	2.7633	3.8339	4.9553	6.1629		1.8556	3.0740	3.5387	2.4205	3.6509	4.4569	5.4198	4.7792	7.0020	6.0800	6.6007
H8	1.0847	2.1189	3.5008	4.4385	5.8436	6.9236	1.8556		2.4376	4.1432	3.7090	4.2871	4.6398	6.2360	5.9794	7.8928	6.8616	7.0908
H9	2.0983	1.0902	2.2115	2.8759	4.2897	5.3106	3.0740	2.4376		2.5487	3.0921	3.2013	2.6527	4.4572	4.8046	6.2862	5.5274	5.2299
H10	3.2319	2.1360	1.0982	2.1527	2.7614	4.1874	3.5387	4.1432	2.5487		1.7658	3.0551	2.5092	2.5314	3.0701	4.8676	4.7384	4.4081
H11	2.6269	2.1333	1.0967	2.1607	2.7934	4.2085	2.4205	3.7090	3.0921	1.7658		2.4933	3.0649	3.1215	2.5597	4.8952	4.4114	4.7627
H12	3.4700	2.7501	2.1535	1.0972	2.1574	2.7681	3.6509	4.2871	3.2013	3.0551	2.4933		1.7603	3.0587	2.5033	3.7737	2.5746	3.1229
H13	3.9265	2.7333	2.1599	1.0980	2.1548	2.7681	4.4569	4.6398	2.6527	2.5092	3.0649	1.7603		2.4980	3.0567	3.7739	3.1218	2.5775
H14	5.2719	4.1580	2.7750	2.1506	1.0968	2.1599	5.4198	6.2360	4.4572	2.5314	3.1215	3.0587	2.4980		1.7589	2.5077	3.0725	2.5153
H15	4.9418	4.1692	2.7683	2.1500	1.0967	2.1594	4.7792	5.9794	4.8046	3.0701	2.5597	2.5033	3.0567	1.7589		2.5054	2.5162	3.0723
H16	6.9605	5.9881	4.7249	3.4946	2.1801	1.0935	7.0020	7.8928	6.2862	4.8676	4.8952	3.7737	3.7739	2.5077	2.5054		1.7701	1.7700
H17	6.0216	5.2089	4.2223	2.7962	2.1695	1.0942	6.0800	6.8616	5.5274	4.7384	4.4114	2.5746	3.1218	3.0725	2.5162	1.7701		1.7686
H18	6.2997	5.2028	4.2288	2.7991	2.1697	1.0943	6.6007	7.0908	5.2299	4.4081	4.7627	3.1229	2.5775	2.5153	3.0723	1.7700	1.7686

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	124.435	C1	C2	H9	119.137
C2	C1	H7	120.998	C2	C1	H8	121.556
C2	C3	C4	112.187	C2	C3	H10	109.675
C2	C3	H11	109.552	C3	C2	H9	116.410
C3	C4	C5	113.050	C3	C4	H12	108.849
C3	C4	H13	109.300	C4	C3	H10	108.727
C4	C3	H11	109.439	C4	C5	C6	112.595
C4	C5	H14	109.022	C4	C5	H15	108.983
C5	C4	H12	109.533	C5	C4	H13	109.282
C5	C6	H16	111.542	C5	C6	H17	110.652
C5	C6	H18	110.667	C6	C5	H14	109.741
C6	C5	H15	109.703	H7	C1	H8	117.446
H10	C3	H11	107.126	H12	C4	H13	106.623
H14	C5	H15	106.614	H16	C6	H17	108.015
H16	C6	H18	108.004	H17	C6	H18	107.825

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**

States and conformations

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