CCCBDB calculation results Page

using model chemistry: HF/LANL2DZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at HF/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at HF/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-234.109890
Energy at 298.15K	-234.122456
HF Energy	-234.109890
Nuclear repulsion energy	226.057022

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3329	2996	85.50
2	A	3317	2985	19.52
3	A	3283	2954	21.30
4	A	3275	2947	144.32
5	A	3271	2943	82.42
6	A	3253	2927	51.73
7	A	3249	2924	10.36
8	A	3231	2907	5.31
9	A	3200	2880	27.79
10	A	3189	2870	74.59
11	A	3187	2868	107.73
12	A	3184	2865	18.24
13	A	1877	1689	0.25
14	A	1657	1491	11.55
15	A	1647	1482	6.22
16	A	1645	1481	2.21
17	A	1645	1480	16.30
18	A	1641	1476	1.07
19	A	1633	1469	10.37
20	A	1573	1415	4.49
21	A	1565	1408	5.98
22	A	1528	1375	0.67
23	A	1481	1333	0.27
24	A	1461	1315	0.46
25	A	1438	1294	0.36
26	A	1431	1288	1.01
27	A	1376	1239	0.02
28	A	1292	1163	0.12
29	A	1226	1104	0.71
30	A	1198	1078	0.82
31	A	1177	1060	0.21
32	A	1155	1040	11.84
33	A	1117	1005	47.96
34	A	1111	1000	8.13
35	A	1011	910	3.29
36	A	986	888	2.05
37	A	957	861	1.57
38	A	876	788	0.84
39	A	815	733	2.73
40	A	575	517	0.23
41	A	415	373	1.78
42	A	335	301	0.78
43	A	306	275	2.15
44	A	251	226	0.02
45	A	208	187	0.83
46	A	154	138	0.48
47	A	96	86	0.10
48	A	81	73	0.31

Unscaled Zero Point Vibrational Energy (zpe) 38951.2 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 35052.1 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 HF/LANL2DZ

A	B	C
0.50442	0.03979	0.03926

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.202	0.220	-0.153
C2	1.812	-0.368	-0.219
C3	0.745	0.103	0.430
C4	-0.647	-0.480	0.362
C5	-1.691	0.527	-0.165
C6	-3.113	-0.055	-0.187
H7	3.233	1.091	0.491
H8	3.913	-0.507	0.228
H9	3.544	0.518	-1.140
H10	1.700	-1.239	-0.846
H11	0.858	0.975	1.056
H12	-0.950	-0.805	1.355
H13	-0.646	-1.364	-0.269
H14	-1.407	0.841	-1.165
H15	-1.673	1.419	0.456
H16	-3.827	0.670	-0.564
H17	-3.165	-0.934	-0.822
H18	-3.430	-0.347	0.810

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5103	2.5276	3.9463	4.9021	6.3212	1.0837	1.0861	1.0862	2.2055	2.7437	4.5350	4.1627	4.7590	5.0574	7.0556	6.5050	6.7256
C2	1.5103		1.3346	2.5300	3.6159	4.9356	2.1567	2.1521	2.1522	1.0787	2.0834	3.2093	2.6528	3.5664	3.9748	5.7448	5.0455	5.3426
C3	2.5276	1.3346		1.5114	2.5430	3.9106	2.6775	3.2323	3.2355	2.0825	1.0795	2.1345	2.1389	2.7782	2.7536	4.7135	4.2345	4.2168
C4	3.9463	2.5300	1.5114		1.5430	2.5618	4.1886	4.5625	4.5629	2.7463	2.2055	1.0879	1.0857	2.1572	2.1605	3.5061	2.8189	2.8217
C5	4.9021	3.6159	2.5430	1.5430		1.5370	4.9992	5.7117	5.3243	3.8824	2.8608	2.1530	2.1624	1.0856	1.0869	2.1783	2.1768	2.1772
C6	6.3212	4.9356	3.9106	2.5618	1.5370		6.4844	7.0530	6.7492	4.9998	4.2861	2.7607	2.7941	2.1610	2.1578	1.0851	1.0858	1.0859
H7	1.0837	2.1567	2.6775	4.1886	4.9992	6.4844		1.7565	1.7567	3.0928	2.4446	4.6735	4.6530	4.9330	4.9177	7.1512	6.8380	6.8241
H8	1.0861	2.1521	3.2323	4.5625	5.7117	7.0530	1.7565		1.7490	2.5665	3.4956	5.0010	4.6654	5.6618	5.9136	7.8693	7.1681	7.3680
H9	1.0862	2.1522	3.2355	4.5629	5.3243	6.7492	1.7567	1.7490		2.5639	3.4995	5.3078	4.6748	4.9610	5.5298	7.3951	6.8713	7.2929
H10	2.2055	1.0787	2.0825	2.7463	3.8824	4.9998	3.0928	2.5665	2.5639		3.0373	3.4717	2.4187	3.7515	4.4870	5.8540	4.8741	5.4636
H11	2.7437	2.0834	1.0795	2.2055	2.8608	4.2861	2.4446	3.4956	3.4995	3.0373		2.5548	3.0799	3.1743	2.6386	4.9662	4.8322	4.4935
H12	4.5350	3.2093	2.1345	1.0879	2.1530	2.7607	4.6735	5.0010	5.3078	3.4717	2.5548		1.7444	3.0447	2.5057	3.7603	3.1088	2.5806
H13	4.1627	2.6528	2.1389	1.0857	2.1624	2.7941	4.6530	4.6654	4.6748	2.4187	3.0799	1.7444		2.4979	3.0533	3.7873	2.6145	3.1544
H14	4.7590	3.5664	2.7782	2.1572	1.0856	2.1610	4.9330	5.6618	4.9610	3.7515	3.1743	3.0447	2.4979		1.7416	2.4998	2.5211	3.0665
H15	5.0574	3.9748	2.7536	2.1605	1.0869	2.1578	4.9177	5.9136	5.5298	4.4870	2.6386	2.5057	3.0533	1.7416		2.4978	3.0645	2.5154
H16	7.0556	5.7448	4.7135	3.5061	2.1783	1.0851	7.1512	7.8693	7.3951	5.8540	4.9662	3.7603	3.7873	2.4998	2.4978		1.7543	1.7547
H17	6.5050	5.0455	4.2345	2.8189	2.1768	1.0858	6.8380	7.1681	6.8713	4.8741	4.8322	3.1088	2.6145	2.5211	3.0645	1.7543		1.7547
H18	6.7256	5.3426	4.2168	2.8217	2.1772	1.0859	6.8241	7.3680	7.2929	5.4636	4.4935	2.5806	3.1544	3.0665	2.5154	1.7547	1.7547

picture of (E)-2-Hexene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.247	C1	C2	H10	115.830
C2	C1	H7	111.422	C2	C1	H8	110.907
C2	C1	H9	110.914	C2	C3	C4	125.370
C2	C3	H11	118.938	C3	C2	H10	118.923
C3	C4	C5	112.723	C3	C4	H12	109.317
C3	C4	H13	109.802	C4	C3	H11	115.690
C4	C5	C6	112.555	C4	C5	H14	109.063
C4	C5	H15	109.248	C5	C4	H12	108.604
C5	C4	H13	109.462	C5	C6	H16	111.180
C5	C6	H17	111.014	C5	C6	H18	111.038
C6	C5	H14	109.770	C6	C5	H15	109.448
H7	C1	H8	108.092	H7	C1	H9	108.103
H8	C1	H9	107.243	H12	C4	H13	106.748
H14	C5	H15	106.577	H16	C6	H17	107.818
H16	C6	H18	107.845	H17	C6	H18	107.792

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.590
2	C	-0.160
3	C	-0.148
4	C	-0.329
5	C	-0.252
6	C	-0.560
7	H	0.176
8	H	0.180
9	H	0.179
10	H	0.183
11	H	0.188
12	H	0.155
13	H	0.156
14	H	0.165
15	H	0.149
16	H	0.177
17	H	0.166
18	H	0.165

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

	x	y	z	Total
	-0.004	0.039	-0.067	0.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.612	-0.039	-0.834
y	-0.039	-40.370	1.566
z	-0.834	1.566	-40.609

Traceless
	x	y	z
x	0.877	-0.039	-0.834
y	-0.039	-0.260	1.566
z	-0.834	1.566	-0.618

Polar
3z²-r²	-1.236
x²-y²	0.758
xy	-0.039
xz	-0.834
yz	1.566

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

	x	y	z
x	12.204	-0.513	-1.115
y	-0.513	7.815	0.608
z	-1.115	0.608	7.772

<r²> (average value of r²) Å²

<r²>	298.300
(<r²>)^1/2	17.271

	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 ((E)-2-Hexene)

using model chemistry: HF/LANL2DZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)