CCCBDB calculation results Page

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

Energy calculated at MP4=FULL/3-21G

	hartrees
Energy at 0K	-233.517701
Energy at 298.15K	-233.530111
HF Energy	-232.877692
Nuclear repulsion energy	225.597780

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3195	3127
2	A	3118	3051
3	A	3104	3038
4	A	3094	3028
5	A	3092	3027
6	A	3071	3006
7	A	3049	2984
8	A	3038	2974
9	A	3022	2958
10	A	3020	2956
11	A	3012	2948
12	A	3004	2941
13	A	1672	1637
14	A	1583	1549
15	A	1579	1546
16	A	1571	1538
17	A	1561	1528
18	A	1552	1519
19	A	1511	1479
20	A	1472	1441
21	A	1412	1382
22	A	1388	1359
23	A	1375	1346
24	A	1362	1333
25	A	1351	1323
26	A	1318	1290
27	A	1293	1266
28	A	1224	1198
29	A	1141	1117
30	A	1084	1061
31	A	1032	1010
32	A	1022	1001
33	A	987	966
34	A	967	947
35	A	938	918
36	A	933	913
37	A	884	866
38	A	820	802
39	A	743	728
40	A	646	632
41	A	462	452
42	A	366	358
43	A	355	348
44	A	249	244
45	A	177	173
46	A	127	124
47	A	92	90
48	A	71	69

Unscaled Zero Point Vibrational Energy (zpe) 36569.3 cm^-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 35794.0 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/3-21G

A	B	C
0.42004	0.04109	0.04030

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

Geometric Data calculated at MP4=FULL/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.071	-0.280	-0.444
C2	2.064	-0.126	0.437
C3	0.784	0.657	0.158
C4	-0.467	-0.276	0.147
C5	-1.787	0.505	-0.107
C6	-3.025	-0.437	-0.122
H7	3.041	0.182	-1.433
H8	3.960	-0.866	-0.213
H9	2.121	-0.605	1.419
H10	0.643	1.434	0.929
H11	0.868	1.164	-0.818
H12	-0.334	-1.039	-0.638
H13	-0.536	-0.805	1.112
H14	-1.909	1.268	0.678
H15	-1.711	1.033	-1.071
H16	-3.950	0.129	-0.303
H17	-2.919	-1.194	-0.913
H18	-3.119	-0.958	0.843

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3466	2.5433	3.5865	4.9318	6.1067	1.0918	1.0900	2.1166	3.2738	2.6597	3.4933	3.9636	5.3346	4.9983	7.0344	6.0767	6.3582
C2	1.3466		1.5259	2.5519	3.9398	5.1295	2.1317	2.1363	1.0946	2.1670	2.1603	2.7817	2.7713	4.2179	4.2273	6.0651	5.2716	5.2649
C3	2.5433	1.5259		1.5611	2.5892	3.9737	2.8014	3.5415	2.2294	1.1034	1.1029	2.1817	2.1892	2.8108	2.8073	4.7864	4.2762	4.2793
C4	3.5865	2.5519	1.5611		1.5545	2.5776	3.8740	4.4802	2.9028	2.1840	2.1879	1.1020	1.1031	2.1794	2.1787	3.5358	2.8241	2.8253
C5	4.9318	3.9398	2.5892	1.5545		1.5562	5.0164	5.9087	4.3398	2.8000	2.8264	2.1851	2.1830	1.1022	1.1021	2.2048	2.1945	2.1946
C6	6.1067	5.1295	3.9737	2.5776	1.5562		6.2370	6.9990	5.3751	4.2500	4.2672	2.8060	2.8023	2.1895	2.1890	1.0997	1.1001	1.1001
H7	1.0918	2.1317	2.8014	3.8740	5.0164	6.2370		1.8531	3.0984	3.5907	2.4617	3.6755	4.4999	5.4898	4.8408	7.0819	6.1381	6.6647
H8	1.0900	2.1363	3.5415	4.4802	5.9087	6.9990	1.8531		2.4722	4.1949	3.7476	4.3180	4.6879	6.3086	6.0420	7.9731	6.9217	7.1575
H9	2.1166	1.0946	2.2294	2.9028	4.3398	5.3751	3.0984	2.4722		2.5660	3.1149	3.2324	2.6829	4.5062	4.8554	6.3539	5.5846	5.2836
H10	3.2738	2.1670	1.1034	2.1840	2.8000	4.2500	3.5907	4.1949	2.5660		1.7817	3.0861	2.5374	2.5700	3.1148	4.9315	4.7941	4.4587
H11	2.6597	2.1603	1.1029	2.1879	2.8264	4.2672	2.4617	3.7476	3.1149	1.7817		2.5155	3.0943	3.1567	2.5951	4.9553	4.4618	4.8122
H12	3.4933	2.7817	2.1817	1.1020	2.1851	2.8060	3.6755	4.3180	3.2324	3.0861	2.5155		1.7776	3.0882	2.5255	3.8152	2.6041	3.1555
H13	3.9636	2.7713	2.1892	1.1031	2.1830	2.8023	4.4999	4.6879	2.6829	2.5374	3.0943	1.7776		2.5242	3.0866	3.8120	3.1509	2.6009
H14	5.3346	4.2179	2.8108	2.1794	1.1022	2.1895	5.4898	6.3086	4.5062	2.5700	3.1567	3.0882	2.5242		1.7762	2.5349	3.1004	2.5388
H15	4.9983	4.2273	2.8073	2.1787	1.1021	2.1890	4.8408	6.0420	4.8554	3.1148	2.5951	2.5255	3.0866	1.7762		2.5341	2.5384	3.1001
H16	7.0344	6.0651	4.7864	3.5358	2.2048	1.0997	7.0819	7.9731	6.3539	4.9315	4.9553	3.8152	3.8120	2.5349	2.5341		1.7852	1.7851
H17	6.0767	5.2716	4.2762	2.8241	2.1945	1.1001	6.1381	6.9217	5.5846	4.7941	4.4618	2.6041	3.1509	3.1004	2.5384	1.7852		1.7831
H18	6.3582	5.2649	4.2793	2.8253	2.1946	1.1001	6.6647	7.1575	5.2836	4.4587	4.8122	3.1555	2.6009	2.5388	3.1001	1.7851	1.7831

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	124.487	C1	C2	H9	119.879
C2	C1	H7	121.561	C2	C1	H8	122.162
C2	C3	C4	111.509	C2	C3	H10	109.967
C2	C3	H11	109.474	C3	C2	H9	115.611
C3	C4	C5	112.409	C3	C4	H12	108.790
C3	C4	H13	109.300	C4	C3	H10	108.882
C4	C3	H11	109.213	C4	C5	C6	111.914
C4	C5	H14	109.049	C4	C5	H15	109.003
C5	C4	H12	109.503	C5	C4	H13	109.273
C5	C6	H16	111.059	C5	C6	H17	110.223
C5	C6	H18	110.233	C6	C5	H14	109.711
C6	C5	H15	109.679	H7	C1	H8	116.276
H10	C3	H11	107.712	H12	C4	H13	107.438
H14	C5	H15	107.372	H16	C6	H17	108.493
H16	C6	H18	108.485	H17	C6	H18	108.273

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP4=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: MP4=FULL/3-21G

States and conformations

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