CCCBDB calculation results Page

using model chemistry: HF/TZVP

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/TZVP

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

Geometric Data calculated at HF/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-234.257063
Energy at 298.15K	-234.269677
HF Energy	-234.257063
Nuclear repulsion energy	227.338366

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	2975	59.97
2	A	3263	2965	14.91
3	A	3231	2936	14.96
4	A	3221	2926	102.81
5	A	3219	2925	67.60
6	A	3201	2908	36.10
7	A	3196	2904	9.33
8	A	3178	2887	10.60
9	A	3160	2871	9.62
10	A	3157	2868	44.97
11	A	3156	2867	81.83
12	A	3145	2858	20.11
13	A	1880	1708	0.44
14	A	1629	1480	6.62
15	A	1617	1469	4.45
16	A	1614	1467	7.90
17	A	1613	1465	3.61
18	A	1606	1460	1.43
19	A	1601	1454	6.91
20	A	1541	1400	3.06
21	A	1540	1399	1.12
22	A	1520	1381	0.22
23	A	1462	1328	0.46
24	A	1449	1317	0.56
25	A	1427	1297	0.26
26	A	1405	1277	8.01
27	A	1358	1234	0.36
28	A	1271	1155	0.07
29	A	1207	1096	0.44
30	A	1174	1067	3.83
31	A	1154	1048	0.19
32	A	1127	1024	10.21
33	A	1099	999	38.38
34	A	1089	989	4.15
35	A	990	900	2.81
36	A	968	880	1.26
37	A	939	853	0.54
38	A	856	778	0.20
39	A	797	724	1.37
40	A	571	519	0.13
41	A	413	375	1.35
42	A	333	303	0.77
43	A	306	278	1.65
44	A	261	237	0.03
45	A	221	201	0.66
46	A	156	141	0.30
47	A	100	91	0.14
48	A	86	78	0.19

Unscaled Zero Point Vibrational Energy (zpe) 38389.9 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 34881.1 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/TZVP

A	B	C
0.50814	0.04034	0.03982

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

Geometric Data calculated at HF/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.178	0.219	-0.154
C2	1.795	-0.362	-0.219
C3	0.745	0.098	0.429
C4	-0.642	-0.478	0.362
C5	-1.678	0.521	-0.162
C6	-3.093	-0.051	-0.187
H7	3.213	1.084	0.498
H8	3.889	-0.514	0.217
H9	3.517	0.524	-1.140
H10	1.678	-1.228	-0.853
H11	0.863	0.965	1.063
H12	-0.941	-0.802	1.357
H13	-0.638	-1.364	-0.266
H14	-1.392	0.835	-1.162
H15	-1.660	1.414	0.457
H16	-3.803	0.678	-0.563
H17	-3.149	-0.927	-0.826
H18	-3.414	-0.345	0.807

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5017	2.5045	3.9167	4.8649	6.2763	1.0837	1.0861	1.0862	2.1988	2.7193	4.5046	4.1331	4.7204	5.0202	7.0081	6.4649	6.6850
C2	1.5017		1.3166	2.5074	3.5835	4.8975	2.1485	2.1438	2.1442	1.0798	2.0671	3.1877	2.6318	3.5330	3.9428	5.7043	5.0130	5.3086
C3	2.5045	1.3166		1.5033	2.5296	3.8898	2.6581	3.2094	3.2131	2.0670	1.0806	2.1247	2.1297	2.7648	2.7414	4.6913	4.2179	4.1994
C4	3.9167	2.5074	1.5033		1.5315	2.5478	4.1611	4.5327	4.5332	2.7234	2.2000	1.0885	1.0860	2.1470	2.1505	3.4910	2.8104	2.8107
C5	4.8649	3.5835	2.5296	1.5315		1.5260	4.9668	5.6742	5.2855	3.8464	2.8559	2.1445	2.1549	1.0861	1.0872	2.1686	2.1682	2.1685
C6	6.2763	4.8975	3.8898	2.5478	1.5260		6.4431	7.0081	6.7021	4.9583	4.2714	2.7527	2.7848	2.1506	2.1478	1.0849	1.0858	1.0858
H7	1.0837	2.1485	2.6581	4.1611	4.9668	6.4431		1.7577	1.7579	3.0869	2.4192	4.6420	4.6269	4.9014	4.8837	7.1072	6.8021	6.7856
H8	1.0861	2.1438	3.2094	4.5327	5.6742	7.0081	1.7577		1.7478	2.5577	3.4721	4.9708	4.6312	5.6221	5.8785	7.8225	7.1264	7.3279
H9	1.0862	2.1442	3.2131	4.5332	5.2855	6.7021	1.7579	1.7478		2.5561	3.4770	5.2785	4.6465	4.9189	5.4899	7.3442	6.8289	7.2508
H10	2.1988	1.0798	2.0670	2.7234	3.8464	4.9583	3.0869	2.5577	2.5561		3.0241	3.4528	2.3929	3.7120	4.4537	5.8103	4.8362	5.4274
H11	2.7193	2.0671	1.0806	2.2000	2.8559	4.2714	2.4192	3.4721	3.4770	3.0241		2.5425	3.0737	3.1712	2.6333	4.9500	4.8216	4.4804
H12	4.5046	3.1877	2.1247	1.0885	2.1445	2.7527	4.6420	4.9708	5.2785	3.4528	2.5425		1.7443	3.0377	2.4968	3.7505	3.1070	2.5736
H13	4.1331	2.6318	2.1297	1.0860	2.1549	2.7848	4.6269	4.6312	4.6465	2.3929	3.0737	1.7443		2.4915	3.0469	3.7784	2.6092	3.1455
H14	4.7204	3.5330	2.7648	2.1470	1.0861	2.1506	4.9014	5.6221	4.9189	3.7120	3.1712	3.0377	2.4915		1.7403	2.4892	2.5110	3.0587
H15	5.0202	3.9428	2.7414	2.1505	1.0872	2.1478	4.8837	5.8785	5.4899	4.4537	2.6333	2.4968	3.0469	1.7403		2.4852	3.0568	2.5082
H16	7.0081	5.7043	4.6913	3.4910	2.1686	1.0849	7.1072	7.8225	7.3442	5.8103	4.9500	3.7505	3.7784	2.4892	2.4852		1.7533	1.7537
H17	6.4649	5.0130	4.2179	2.8104	2.1682	1.0858	6.8021	7.1264	6.8289	4.8362	4.8216	3.1070	2.6092	2.5110	3.0568	1.7533		1.7537
H18	6.6850	5.3086	4.1994	2.8107	2.1685	1.0858	6.7856	7.3279	7.2508	5.4274	4.4804	2.5736	3.1455	3.0587	2.5082	1.7537	1.7537

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	125.283	C1	C2	H10	115.846
C2	C1	H7	111.383	C2	C1	H8	110.855
C2	C1	H9	110.886	C2	C3	C4	125.408
C2	C3	H11	118.822	C3	C2	H10	118.871
C3	C4	C5	112.921	C3	C4	H12	109.076
C3	C4	H13	109.620	C4	C3	H11	115.769
C4	C5	C6	112.874	C4	C5	H14	109.027
C4	C5	H15	109.240	C5	C4	H12	108.698
C5	C4	H13	109.653	C5	C6	H16	111.193
C5	C6	H17	111.105	C5	C6	H18	111.133
C6	C5	H14	109.688	C6	C5	H15	109.400
H7	C1	H8	108.207	H7	C1	H9	108.218
H8	C1	H9	107.137	H12	C4	H13	106.674
H14	C5	H15	106.404	H16	C6	H17	107.747
H16	C6	H18	107.780	H17	C6	H18	107.717

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.271
2	C	-0.080
3	C	-0.168
4	C	-0.122
5	C	-0.076
6	C	-0.265
7	H	0.093
8	H	0.086
9	H	0.085
10	H	0.103
11	H	0.103
12	H	0.075
13	H	0.077
14	H	0.066
15	H	0.062
16	H	0.089
17	H	0.072
18	H	0.072

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

	x	y	z	Total
	0.003	0.042	-0.053	0.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.877	-0.115	-0.703
y	-0.115	-40.356	1.445
z	-0.703	1.445	-40.467

Traceless
	x	y	z
x	0.535	-0.115	-0.703
y	-0.115	-0.184	1.445
z	-0.703	1.445	-0.351

Polar
3z²-r²	-0.701
x²-y²	0.480
xy	-0.115
xz	-0.703
yz	1.445

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

	x	y	z
x	13.485	-0.426	-0.972
y	-0.426	8.895	0.466
z	-0.972	0.466	8.875

<r²> (average value of r²) Å²

<r²>	294.714
(<r²>)^1/2	17.167

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

using model chemistry: HF/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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