CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-234.415471
Energy at 298.15K	-234.427923
HF Energy	-234.415471
Nuclear repulsion energy	228.232422

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3120	17.70
2	A	3179	3041	3.66
3	A	3167	3030	22.18
4	A	3150	3013	40.85
5	A	3149	3013	46.58
6	A	3129	2993	17.76
7	A	3107	2972	1.30
8	A	3094	2960	5.49
9	A	3073	2940	59.81
10	A	3071	2938	13.36
11	A	3063	2931	0.77
12	A	3055	2923	10.46
13	A	1738	1663	9.75
14	A	1569	1501	8.41
15	A	1566	1498	10.31
16	A	1554	1487	6.45
17	A	1543	1476	0.29
18	A	1534	1467	3.16
19	A	1506	1441	1.66
20	A	1461	1398	7.43
21	A	1400	1340	0.84
22	A	1380	1320	0.91
23	A	1371	1311	0.65
24	A	1361	1302	0.11
25	A	1348	1290	0.51
26	A	1313	1256	0.35
27	A	1284	1229	0.56
28	A	1223	1170	0.53
29	A	1148	1099	6.70
30	A	1086	1039	8.83
31	A	1068	1022	0.74
32	A	1053	1007	8.98
33	A	1026	981	0.74
34	A	983	940	52.58
35	A	962	921	10.97
36	A	953	911	1.54
37	A	916	876	2.65
38	A	819	784	1.40
39	A	751	719	6.17
40	A	663	634	14.50
41	A	465	445	0.97
42	A	363	347	0.07
43	A	360	345	0.65
44	A	249	238	0.00
45	A	176	168	0.01
46	A	125	120	0.09
47	A	89	85	0.01
48	A	70	67	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36985.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35384.0 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 B1B95/3-21G

A	B	C
0.43803	0.04204	0.04122

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.049	-0.216	-0.442
C2	2.030	-0.179	0.409
C3	0.774	0.620	0.203
C4	-0.466	-0.291	0.107
C5	-1.764	0.509	-0.064
C6	-2.989	-0.410	-0.148
H7	3.041	0.364	-1.359
H8	3.928	-0.822	-0.258
H9	2.064	-0.772	1.320
H10	0.632	1.313	1.042
H11	0.859	1.218	-0.711
H12	-0.340	-0.975	-0.740
H13	-0.535	-0.905	1.013
H14	-1.874	1.199	0.780
H15	-1.693	1.117	-0.973
H16	-3.910	0.166	-0.272
H17	-2.897	-1.094	-0.996
H18	-3.080	-1.009	0.763

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3277	2.5080	3.5576	4.8812	6.0485	1.0849	1.0831	2.0933	3.2220	2.6313	3.4850	3.9289	5.2655	4.9546	6.9712	6.0355	6.2963
C2	1.3277		1.5030	2.5163	3.8843	5.0556	2.1071	2.1117	1.0878	2.1406	2.1391	2.7511	2.7337	4.1563	4.1776	5.9888	5.2042	5.1892
C3	2.5080	1.5030		1.5416	2.5539	3.9176	2.7646	3.4984	2.2027	1.0977	1.0951	2.1617	2.1671	2.7709	2.7779	4.7296	4.2250	4.2215
C4	3.5576	2.5163	1.5416		1.5342	2.5395	3.8561	4.4402	2.8466	2.1577	2.1681	1.0953	1.0967	2.1579	2.1579	3.4952	2.7876	2.7896
C5	4.8812	3.8843	2.5539	1.5342		1.5342	4.9777	5.8480	4.2672	2.7589	2.7927	2.1644	2.1603	1.0960	1.0957	2.1834	2.1729	2.1727
C6	6.0485	5.0556	3.9176	2.5395	1.5342		6.1991	6.9304	5.2750	4.1836	4.2165	2.7734	2.7594	2.1663	2.1663	1.0930	1.0938	1.0938
H7	1.0849	2.1071	2.7646	3.8561	4.9777	6.1991		1.8448	3.0689	3.5310	2.4310	3.6878	4.4745	5.4245	4.8092	7.0379	6.1246	6.6219
H8	1.0831	2.1117	3.4984	4.4402	5.8480	6.9304	1.8448		2.4423	4.1365	3.7124	4.2973	4.6413	6.2304	5.9890	7.8998	6.8697	7.0844
H9	2.0933	1.0878	2.2027	2.8466	4.2672	5.2750	3.0689	2.4423		2.5452	3.0882	3.1722	2.6210	4.4367	4.7903	6.2534	5.4843	5.1798
H10	3.2220	2.1406	1.0977	2.1577	2.7589	4.1836	3.5310	4.1365	2.5452		1.7702	3.0588	2.5070	2.5223	3.0834	4.8655	4.7333	4.3876
H11	2.6313	2.1391	1.0951	2.1681	2.7927	4.2165	2.4310	3.7124	3.0882	1.7702		2.4991	3.0695	3.1132	2.5679	4.9033	4.4198	4.7590
H12	3.4850	2.7511	2.1617	1.0953	2.1644	2.7734	3.6878	4.2973	3.1722	3.0588	2.4991		1.7653	3.0639	2.5024	3.7774	2.5727	3.1260
H13	3.9289	2.7337	2.1671	1.0967	2.1603	2.7594	4.4745	4.6413	2.6210	2.5070	3.0695	1.7653		2.5040	3.0615	3.7663	3.1059	2.5590
H14	5.2655	4.1563	2.7709	2.1579	1.0960	2.1663	5.4245	6.2304	4.4367	2.5223	3.1132	3.0639	2.5040		1.7642	2.5135	3.0754	2.5153
H15	4.9546	4.1776	2.7779	2.1579	1.0957	2.1663	4.8092	5.9890	4.7903	3.0834	2.5679	2.5024	3.0615	1.7642		2.5117	2.5177	3.0751
H16	6.9712	5.9888	4.7296	3.4952	2.1834	1.0930	7.0379	7.8998	6.2534	4.8655	4.9033	3.7774	3.7663	2.5135	2.5117		1.7721	1.7721
H17	6.0355	5.2042	4.2250	2.7876	2.1729	1.0938	6.1246	6.8697	5.4843	4.7333	4.4198	2.5727	3.1059	3.0754	2.5177	1.7721		1.7708
H18	6.2963	5.1892	4.2215	2.7896	2.1727	1.0938	6.6219	7.0844	5.1798	4.3876	4.7590	3.1260	2.5590	2.5153	3.0751	1.7721	1.7708

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	124.640	C1	C2	H9	119.807
C2	C1	H7	121.390	C2	C1	H8	121.988
C2	C3	C4	111.472	C2	C3	H10	109.809
C2	C3	H11	109.847	C3	C2	H9	115.541
C3	C4	C5	112.257	C3	C4	H12	108.953
C3	C4	H13	109.290	C4	C3	H10	108.506
C4	C3	H11	109.459	C4	C5	C6	111.707
C4	C5	H14	109.122	C4	C5	H15	109.131
C5	C4	H12	109.665	C5	C4	H13	109.262
C5	C6	H16	111.308	C5	C6	H17	110.426
C5	C6	H18	110.403	C6	C5	H14	109.776
C6	C5	H15	109.787	H7	C1	H8	116.622
H10	C3	H11	107.660	H12	C4	H13	107.287
H14	C5	H15	107.207	H16	C6	H17	108.261
H16	C6	H18	108.260	H17	C6	H18	108.082

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.411
2	C	-0.178
3	C	-0.470
4	C	-0.395
5	C	-0.428
6	C	-0.603
7	H	0.196
8	H	0.201
9	H	0.204
10	H	0.220
11	H	0.213
12	H	0.216
13	H	0.205
14	H	0.207
15	H	0.208
16	H	0.206
17	H	0.206
18	H	0.204

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.356	0.025	0.077	0.365
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.247	-1.020	-0.531
y	-1.020	-40.382	-1.080
z	-0.531	-1.080	-38.682

Traceless
	x	y	z
x	-0.714	-1.020	-0.531
y	-1.020	-0.918	-1.080
z	-0.531	-1.080	1.632

Polar
3z²-r²	3.264
x²-y²	0.136
xy	-1.020
xz	-0.531
yz	-1.080

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.539	-0.659	-1.130
y	-0.659	7.181	-0.484
z	-1.130	-0.484	8.101

<r²> (average value of r²) Å²

<r²>	282.358
(<r²>)^1/2	16.804

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

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

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