CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.874285
Energy at 298.15K	-235.886652
HF Energy	-235.874285
Nuclear repulsion energy	228.869739

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 mPW1PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3101	14.74
2	A	3151	3019	3.71
3	A	3139	3008	23.74
4	A	3119	2988	35.42
5	A	3113	2983	52.92
6	A	3086	2957	39.52
7	A	3068	2940	3.62
8	A	3053	2925	7.51
9	A	3045	2917	38.83
10	A	3037	2909	53.58
11	A	3028	2901	0.96
12	A	3020	2893	10.40
13	A	1724	1651	19.28
14	A	1508	1445	9.12
15	A	1497	1435	7.07
16	A	1495	1433	2.26
17	A	1485	1423	0.55
18	A	1477	1415	3.05
19	A	1453	1392	1.29
20	A	1410	1351	3.07
21	A	1399	1340	0.40
22	A	1355	1298	0.42
23	A	1335	1279	0.63
24	A	1325	1269	0.12
25	A	1312	1257	0.30
26	A	1271	1217	1.75
27	A	1249	1197	0.11
28	A	1201	1150	0.35
29	A	1132	1085	2.63
30	A	1082	1036	0.16
31	A	1057	1012	8.95
32	A	1041	997	4.86
33	A	1035	991	5.57
34	A	956	916	31.00
35	A	945	906	14.75
36	A	925	886	2.07
37	A	909	871	1.37
38	A	794	761	1.25
39	A	731	701	3.59
40	A	655	627	11.87
41	A	455	436	1.27
42	A	359	344	0.09
43	A	351	336	0.55
44	A	239	229	0.00
45	A	173	166	0.03
46	A	122	117	0.06
47	A	88	84	0.03
48	A	72	69	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36354.4 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 34831.1 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 mPW1PW91/aug-cc-pVTZ

A	B	C
0.46093	0.04180	0.04103

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.074	-0.153	-0.432
C2	2.026	-0.221	0.376
C3	0.769	0.571	0.232
C4	-0.473	-0.303	0.074
C5	-1.763	0.499	-0.015
C6	-2.997	-0.373	-0.173
H7	3.088	0.518	-1.283
H8	3.954	-0.761	-0.273
H9	2.057	-0.912	1.215
H10	0.640	1.201	1.119
H11	0.858	1.248	-0.621
H12	-0.364	-0.923	-0.821
H13	-0.536	-0.997	0.918
H14	-1.863	1.119	0.881
H15	-1.696	1.195	-0.857
H16	-3.906	0.227	-0.236
H17	-2.938	-0.980	-1.078
H18	-3.109	-1.055	0.672

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3250	2.5050	3.5859	4.8978	6.0806	1.0839	1.0818	2.0791	3.1879	2.6284	3.5437	3.9453	5.2642	4.9745	6.9923	6.1026	6.3448
C2	1.3250		1.4924	2.5184	3.8760	5.0553	2.1042	2.1046	1.0873	2.1205	2.1255	2.7626	2.7311	4.1441	4.1684	5.9796	5.2276	5.2102
C3	2.5050	1.4924		1.5274	2.5449	3.9043	2.7703	3.4887	2.1965	1.0958	1.0928	2.1500	2.1529	2.7660	2.7661	4.7109	4.2269	4.2282
C4	3.5859	2.5184	1.5274		1.5212	2.5373	3.8986	4.4641	2.8417	2.1433	2.1591	1.0937	1.0946	2.1456	2.1459	3.4869	2.8038	2.8053
C5	4.8978	3.8760	2.5449	1.5212		1.5200	5.0137	5.8593	4.2539	2.7480	2.7921	2.1511	2.1482	1.0939	1.0938	2.1715	2.1678	2.1679
C6	6.0806	5.0553	3.9043	2.5373	1.5200		6.2499	6.9627	5.2694	4.1687	4.2064	2.7674	2.7637	2.1499	2.1493	1.0903	1.0914	1.0915
H7	1.0839	2.1042	2.7703	3.8986	5.0137	6.2499		1.8460	3.0576	3.4972	2.4381	3.7689	4.5028	5.4367	4.8505	7.0777	6.2130	6.6858
H8	1.0818	2.1046	3.4887	4.4641	5.8593	6.9627	1.8460		2.4152	4.0951	3.7073	4.3550	4.6509	6.2210	6.0073	7.9213	6.9421	7.1316
H9	2.0791	1.0873	2.1965	2.8417	4.2539	5.2694	3.0576	2.4152		2.5461	3.0784	3.1629	2.6116	4.4275	4.7766	6.2416	5.4969	5.1965
H10	3.1879	2.1205	1.0958	2.1433	2.7480	4.1687	3.4972	4.0951	2.5461		1.7547	3.0463	2.5014	2.5157	3.0595	4.8422	4.7315	4.3980
H11	2.6284	2.1255	1.0928	2.1591	2.7921	4.2064	2.4381	3.7073	3.0784	1.7547		2.4989	3.0586	3.1109	2.5653	4.8870	4.4252	4.7658
H12	3.5437	2.7626	2.1500	1.0937	2.1511	2.7674	3.7689	4.3550	3.1629	3.0463	2.4989		1.7484	3.0512	2.5020	3.7695	2.5879	3.1276
H13	3.9453	2.7311	2.1529	1.0946	2.1482	2.7637	4.5028	4.6509	2.6116	2.5014	3.0586	1.7484		2.4980	3.0496	3.7662	3.1231	2.5852
H14	5.2642	4.1441	2.7660	2.1456	1.0939	2.1499	5.4367	6.2210	4.4275	2.5157	3.1109	3.0512	2.4980		1.7472	2.4928	3.0654	2.5137
H15	4.9745	4.1684	2.7661	2.1459	1.0938	2.1493	4.8505	6.0073	4.7766	3.0595	2.5653	2.5020	3.0496	1.7472		2.4909	2.5142	3.0650
H16	6.9923	5.9796	4.7109	3.4869	2.1715	1.0903	7.0777	7.9213	6.2416	4.8422	4.8870	3.7695	3.7662	2.4928	2.4909		1.7613	1.7614
H17	6.1026	5.2276	4.2269	2.8038	2.1678	1.0914	6.2130	6.9421	5.4969	4.7315	4.4252	2.5879	3.1231	3.0654	2.5142	1.7613		1.7602
H18	6.3448	5.2102	4.2282	2.8053	2.1679	1.0915	6.6858	7.1316	5.1965	4.3980	4.7658	3.1276	2.5852	2.5137	3.0650	1.7614	1.7602

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	125.422	C1	C2	H9	118.725
C2	C1	H7	121.417	C2	C1	H8	121.635
C2	C3	C4	113.010	C2	C3	H10	109.062
C2	C3	H11	109.634	C3	C2	H9	115.850
C3	C4	C5	113.190	C3	C4	H12	109.106
C3	C4	H13	109.277	C4	C3	H10	108.462
C4	C3	H11	109.870	C4	C5	C6	113.086
C4	C5	H14	109.173	C4	C5	H15	109.202
C5	C4	H12	109.614	C5	C4	H13	109.334
C5	C6	H16	111.522	C5	C6	H17	111.155
C5	C6	H18	111.161	C6	C5	H14	109.586
C6	C5	H15	109.548	H7	C1	H8	116.948
H10	C3	H11	106.589	H12	C4	H13	106.071
H14	C5	H15	105.999	H16	C6	H17	107.663
H16	C6	H18	107.667	H17	C6	H18	107.481

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.849
2	C	-0.239
3	C	0.010
4	C	-0.164
5	C	-0.249
6	C	-0.768
7	H	0.165
8	H	0.338
9	H	0.220
10	H	0.167
11	H	0.103
12	H	0.209
13	H	0.173
14	H	0.171
15	H	0.157
16	H	0.159
17	H	0.198
18	H	0.200

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

	x	y	z	Total
	-0.466	0.108	0.112	0.492
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.456	-0.865	-0.525
y	-0.865	-40.798	-1.214
z	-0.525	-1.214	-39.287

Traceless
	x	y	z
x	-1.413	-0.865	-0.525
y	-0.865	-0.426	-1.214
z	-0.525	-1.214	1.840

Polar
3z²-r²	3.680
x²-y²	-0.658
xy	-0.865
xz	-0.525
yz	-1.214

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

	x	y	z
x	14.593	-0.118	-0.821
y	-0.118	9.999	-0.153
z	-0.821	-0.153	10.016

<r²> (average value of r²) Å²

<r²>	283.553
(<r²>)^1/2	16.839

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

using model chemistry: mPW1PW91/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: mPW1PW91/aug-cc-pVTZ

States and conformations

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