CCCBDB calculation results Page

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

Energy calculated at PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.586188
Energy at 298.15K	-235.598352
HF Energy	-235.586188
Nuclear repulsion energy	227.313998

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 PBEPBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3122	16.26
2	A	3058	3038	5.63
3	A	3044	3024	25.09
4	A	3031	3011	34.76
5	A	3023	3004	48.71
6	A	2992	2973	43.71
7	A	2974	2955	3.28
8	A	2960	2941	23.50
9	A	2959	2939	25.50
10	A	2946	2927	52.86
11	A	2936	2917	1.32
12	A	2925	2906	12.86
13	A	1654	1643	20.39
14	A	1455	1446	8.03
15	A	1445	1435	7.21
16	A	1442	1433	1.88
17	A	1430	1421	0.56
18	A	1422	1413	2.74
19	A	1400	1391	0.98
20	A	1356	1347	2.40
21	A	1336	1327	0.76
22	A	1301	1292	0.74
23	A	1287	1278	0.74
24	A	1278	1269	0.14
25	A	1263	1255	0.46
26	A	1224	1216	1.91
27	A	1203	1195	0.12
28	A	1157	1149	0.37
29	A	1089	1082	2.63
30	A	1043	1037	0.14
31	A	1018	1012	7.80
32	A	1001	995	2.45
33	A	994	987	10.80
34	A	916	910	2.42
35	A	901	896	36.75
36	A	893	887	4.06
37	A	878	872	1.46
38	A	769	764	1.23
39	A	709	705	3.64
40	A	631	627	11.72
41	A	442	439	1.30
42	A	348	346	0.08
43	A	341	339	0.57
44	A	232	231	0.00
45	A	170	169	0.04
46	A	117	117	0.07
47	A	85	85	0.03
48	A	70	70	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35144.2 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 34915.8 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 PBEPBE/aug-cc-pVTZ

A	B	C
0.45459	0.04126	0.04051

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.094	-0.155	-0.436
C2	2.038	-0.221	0.380
C3	0.775	0.574	0.234
C4	-0.476	-0.305	0.073
C5	-1.774	0.501	-0.017
C6	-3.017	-0.375	-0.174
H7	3.108	0.520	-1.295
H8	3.982	-0.768	-0.275
H9	2.069	-0.915	1.228
H10	0.641	1.209	1.129
H11	0.865	1.258	-0.626
H12	-0.365	-0.929	-0.829
H13	-0.540	-1.006	0.923
H14	-1.874	1.128	0.886
H15	-1.707	1.202	-0.866
H16	-3.932	0.230	-0.238
H17	-2.958	-0.989	-1.085
H18	-3.130	-1.061	0.680

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3361	2.5212	3.6097	4.9300	6.1206	1.0928	1.0905	2.0969	3.2132	2.6459	3.5662	3.9724	5.2984	5.0075	7.0397	6.1441	6.3875
C2	1.3361		1.4989	2.5343	3.9000	5.0874	2.1213	2.1228	1.0965	2.1342	2.1384	2.7813	2.7493	4.1686	4.1953	6.0190	5.2630	5.2440
C3	2.5212	1.4989		1.5375	2.5626	3.9303	2.7898	3.5128	2.2087	1.1053	1.1022	2.1651	2.1681	2.7839	2.7868	4.7436	4.2569	4.2566
C4	3.6097	2.5343	1.5375		1.5302	2.5535	3.9244	4.4955	2.8609	2.1569	2.1743	1.1028	1.1038	2.1597	2.1602	3.5108	2.8231	2.8248
C5	4.9300	3.9000	2.5626	1.5302		1.5289	5.0466	5.8995	4.2808	2.7651	2.8117	2.1658	2.1628	1.1031	1.1029	2.1864	2.1826	2.1825
C6	6.1206	5.0874	3.9303	2.5535	1.5289		6.2909	7.0103	5.3031	4.1935	4.2353	2.7875	2.7812	2.1646	2.1641	1.0990	1.1002	1.1003
H7	1.0928	2.1213	2.7898	3.9244	5.0466	6.2909		1.8607	3.0831	3.5264	2.4544	3.7919	4.5344	5.4723	4.8818	7.1253	6.2550	6.7311
H8	1.0905	2.1228	3.5128	4.4955	5.8995	7.0103	1.8607		2.4371	4.1276	3.7336	4.3844	4.6841	6.2633	6.0488	7.9766	6.9905	7.1810
H9	2.0969	1.0965	2.2087	2.8609	4.2808	5.3031	3.0831	2.4371		2.5610	3.0995	3.1866	2.6286	4.4539	4.8088	6.2828	5.5343	5.2295
H10	3.2132	2.1342	1.1053	2.1569	2.7651	4.1935	3.5264	4.1276	2.5610		1.7695	3.0681	2.5180	2.5282	3.0811	4.8725	4.7629	4.4238
H11	2.6459	2.1384	1.1022	2.1743	2.8117	4.2353	2.4544	3.7336	3.0995	1.7695		2.5168	3.0816	3.1309	2.5835	4.9213	4.4581	4.7994
H12	3.5662	2.7813	2.1651	1.1028	2.1658	2.7875	3.7919	4.3844	3.1866	3.0681	2.5168		1.7627	3.0734	2.5186	3.7973	2.6069	3.1523
H13	3.9724	2.7493	2.1681	1.1038	2.1628	2.7812	4.5344	4.6841	2.6286	2.5180	3.0816	1.7627		2.5161	3.0720	3.7921	3.1433	2.6014
H14	5.2984	4.1686	2.7839	2.1597	1.1031	2.1646	5.4723	6.2633	4.4539	2.5282	3.1309	3.0734	2.5161		1.7613	2.5107	3.0882	2.5313
H15	5.0075	4.1953	2.7868	2.1602	1.1029	2.1641	4.8818	6.0488	4.8088	3.0811	2.5835	2.5186	3.0720	1.7613		2.5085	2.5326	3.0877
H16	7.0397	6.0190	4.7436	3.5108	2.1864	1.0990	7.1253	7.9766	6.2828	4.8725	4.9213	3.7973	3.7921	2.5107	2.5085		1.7752	1.7752
H17	6.1441	5.2630	4.2569	2.8231	2.1826	1.1002	6.2550	6.9905	5.5343	4.7629	4.4581	2.6069	3.1433	3.0882	2.5326	1.7752		1.7740
H18	6.3875	5.2440	4.2566	2.8248	2.1825	1.1003	6.7311	7.1810	5.2295	4.4238	4.7994	3.1523	2.6014	2.5313	3.0877	1.7752	1.7740

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	125.473	C1	C2	H9	118.754
C2	C1	H7	121.373	C2	C1	H8	121.714
C2	C3	C4	113.149	C2	C3	H10	109.141
C2	C3	H11	109.653	C3	C2	H9	115.769
C3	C4	C5	113.305	C3	C4	H12	109.064
C3	C4	H13	109.238	C4	C3	H10	108.294
C4	C3	H11	109.817	C4	C5	C6	113.173
C4	C5	H14	109.121	C4	C5	H15	109.172
C5	C4	H12	109.612	C5	C4	H13	109.324
C5	C6	H16	111.563	C5	C6	H17	111.181
C5	C6	H18	111.175	C6	C5	H14	109.595
C6	C5	H15	109.565	H7	C1	H8	116.914
H10	C3	H11	106.562	H12	C4	H13	106.040
H14	C5	H15	105.959	H16	C6	H17	107.644
H16	C6	H18	107.636	H17	C6	H18	107.445

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.838
2	C	-0.240
3	C	0.009
4	C	-0.141
5	C	-0.162
6	C	-0.766
7	H	0.193
8	H	0.302
9	H	0.278
10	H	0.145
11	H	0.083
12	H	0.172
13	H	0.140
14	H	0.144
15	H	0.134
16	H	0.167
17	H	0.190
18	H	0.190

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

	x	y	z	Total
	-0.491	0.115	0.116	0.517
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.069	-0.855	-0.471
y	-0.855	-41.434	-1.163
z	-0.471	-1.163	-39.939

Traceless
	x	y	z
x	-1.382	-0.855	-0.471
y	-0.855	-0.430	-1.163
z	-0.471	-1.163	1.812

Polar
3z²-r²	3.624
x²-y²	-0.635
xy	-0.855
xz	-0.471
yz	-1.163

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

	x	y	z
x	15.567	-0.150	-0.819
y	-0.150	10.590	-0.172
z	-0.819	-0.172	10.539

<r²> (average value of r²) Å²

<r²>	287.387
(<r²>)^1/2	16.952

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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: PBEPBE/aug-cc-pVTZ

States and conformations

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