CCCBDB calculation results Page

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

Energy calculated at G3

	hartrees
Energy at 0K	-235.594669
Energy at 298.15K	-235.585642
HF Energy	-234.175649
Nuclear repulsion energy	228.566218

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3402	3205	28.88
2	A	3329	3136	7.27
3	A	3312	3120	35.65
4	A	3261	3073	67.77
5	A	3260	3072	110.00
6	A	3239	3052	43.01
7	A	3219	3033	9.31
8	A	3205	3020	12.32
9	A	3198	3013	33.17
10	A	3190	3006	90.51
11	A	3184	3000	3.75
12	A	3180	2996	11.41
13	A	1878	1770	9.66
14	A	1656	1560	2.87
15	A	1645	1550	0.59
16	A	1644	1549	5.14
17	A	1635	1540	0.52
18	A	1631	1537	2.13
19	A	1595	1503	0.86
20	A	1567	1476	1.34
21	A	1553	1463	1.05
22	A	1495	1409	0.41
23	A	1457	1373	0.44
24	A	1442	1359	0.02
25	A	1436	1353	0.49
26	A	1397	1316	7.05
27	A	1365	1286	0.05
28	A	1306	1231	0.21
29	A	1226	1155	2.15
30	A	1152	1085	9.37
31	A	1136	1070	0.20
32	A	1127	1061	2.89
33	A	1095	1032	0.44
34	A	1070	1009	49.91
35	A	1018	959	1.95
36	A	1003	945	0.45
37	A	966	910	0.99
38	A	862	812	0.71
39	A	789	744	1.62
40	A	706	665	9.43
41	A	491	462	1.22
42	A	385	363	0.40
43	A	380	358	0.11
44	A	263	248	0.00
45	A	188	177	0.04
46	A	138	130	0.04
47	A	100	94	0.01
48	A	80	75	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38926.3 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 36676.4 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=FULL/6-31G*

A	B	C
0.44011	0.04203	0.04128

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.049	-0.222	-0.448
C2	2.029	-0.167	0.416
C3	0.770	0.615	0.197
C4	-0.466	-0.285	0.120
C5	-1.761	0.497	-0.068
C6	-2.987	-0.406	-0.149
H7	3.030	0.332	-1.382
H8	3.934	-0.817	-0.251
H9	2.086	-0.740	1.341
H10	0.634	1.336	1.015
H11	0.858	1.199	-0.728
H12	-0.339	-0.993	-0.709
H13	-0.535	-0.888	1.035
H14	-1.879	1.205	0.762
H15	-1.688	1.101	-0.980
H16	-3.904	0.174	-0.285
H17	-2.903	-1.102	-0.989
H18	-3.096	-0.998	0.765

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3374	2.5116	3.5603	4.8784	6.0461	1.0865	1.0849	2.0967	3.2248	2.6263	3.4841	3.9350	5.2703	4.9467	6.9662	6.0407	6.3113
C2	1.3374		1.4978	2.5148	3.8784	5.0536	2.1176	2.1206	1.0905	2.1364	2.1316	2.7485	2.7345	4.1556	4.1680	5.9842	5.2127	5.2039
C3	2.5116	1.4978		1.5306	2.5483	3.9091	2.7717	3.5017	2.2088	1.0986	1.0971	2.1531	2.1598	2.7717	2.7685	4.7199	4.2247	4.2276
C4	3.5603	2.5148	1.5306		1.5251	2.5389	3.8547	4.4471	2.8656	2.1531	2.1613	1.0971	1.0981	2.1511	2.1509	3.4928	2.7998	2.8009
C5	4.8784	3.8784	2.5483	1.5251		1.5247	4.9715	5.8480	4.2805	2.7591	2.7908	2.1570	2.1539	1.0970	1.0969	2.1778	2.1699	2.1700
C6	6.0461	5.0536	3.9091	2.5389	1.5247		6.1869	6.9342	5.2986	4.1833	4.2066	2.7695	2.7655	2.1573	2.1568	1.0936	1.0940	1.0941
H7	1.0865	2.1176	2.7717	3.8547	4.9715	6.1869		1.8487	3.0756	3.5352	2.4290	3.6828	4.4769	5.4272	4.7974	7.0228	6.1170	6.6268
H8	1.0849	2.1206	3.5017	4.4471	5.8480	6.9342	1.8487		2.4404	4.1391	3.7089	4.3011	4.6507	6.2370	5.9849	7.9008	6.8826	7.1056
H9	2.0967	1.0905	2.2088	2.8656	4.2805	5.2986	3.0756	2.4404		2.5551	3.0904	3.1857	2.6433	4.4541	4.7986	6.2744	5.5186	5.2210
H10	3.2248	2.1364	1.0986	2.1531	2.7591	4.1833	3.5352	4.1391	2.5551		1.7619	3.0561	2.5126	2.5282	3.0699	4.8612	4.7399	4.4069
H11	2.6263	2.1316	1.0971	2.1613	2.7908	4.2066	2.4290	3.7089	3.0904	1.7619		2.4974	3.0662	3.1153	2.5600	4.8912	4.4167	4.7631
H12	3.4841	2.7485	2.1531	1.0971	2.1570	2.7695	3.6828	4.3011	3.1857	3.0561	2.4974		1.7574	3.0596	2.5057	3.7752	2.5815	3.1262
H13	3.9350	2.7345	2.1598	1.0981	2.1539	2.7655	4.4769	4.6507	2.6433	2.5126	3.0662	1.7574		2.5021	3.0576	3.7713	3.1223	2.5779
H14	5.2703	4.1556	2.7717	2.1511	1.0970	2.1573	5.4272	6.2370	4.4541	2.5282	3.1153	3.0596	2.5021		1.7556	2.5023	3.0719	2.5167
H15	4.9467	4.1680	2.7685	2.1509	1.0969	2.1568	4.7974	5.9849	4.7986	3.0699	2.5600	2.5057	3.0576	1.7556		2.5013	2.5165	3.0717
H16	6.9662	5.9842	4.7199	3.4928	2.1778	1.0936	7.0228	7.9008	6.2744	4.8612	4.8912	3.7752	3.7713	2.5023	2.5013		1.7685	1.7684
H17	6.0407	5.2127	4.2247	2.7998	2.1699	1.0940	6.1170	6.8826	5.5186	4.7399	4.4167	2.5815	3.1223	3.0719	2.5165	1.7685		1.7673
H18	6.3113	5.2039	4.2276	2.8009	2.1700	1.0941	6.6268	7.1056	5.2210	4.4069	4.7631	3.1262	2.5779	2.5167	3.0717	1.7684	1.7673

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	125.330	C1	C2	H9	118.677
C2	C1	H7	121.687	C2	C1	H8	121.591
C2	C3	C4	112.704	C2	C3	H10	109.126
C2	C3	H11	109.664	C3	C2	H9	115.992
C3	C4	C5	112.959	C3	C4	H12	109.082
C3	C4	H13	109.310	C4	C3	H10	108.846
C4	C3	H11	109.705	C4	C5	C6	112.897
C4	C5	H14	109.370	C4	C5	H15	109.354
C5	C4	H12	109.661	C5	C4	H13	109.342
C5	C6	H16	111.198	C5	C6	H17	111.174
C5	C6	H18	111.183	C6	C5	H14	109.401
C6	C5	H15	109.374	H7	C1	H8	116.722
H10	C3	H11	106.604	H12	C4	H13	106.265
H14	C5	H15	106.225	H16	C6	H17	107.739
H16	C6	H18	107.730	H17	C6	H18	107.645

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: G3

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: G3

States and conformations

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