CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CI	¹A_G

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.270095
Energy at 298.15K	-234.282749
HF Energy	-234.270095
Nuclear repulsion energy	227.764925

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3255	2950	0.00
2	A_g	3220	2919	0.00
3	A_g	3214	2914	0.00
4	A_g	3186	2888	0.00
5	A_g	3156	2861	0.00
6	A_g	3145	2851	0.00
7	A_g	1877	1701	0.00
8	A_g	1621	1470	0.00
9	A_g	1612	1461	0.00
10	A_g	1604	1453	0.00
11	A_g	1533	1389	0.00
12	A_g	1469	1331	0.00
13	A_g	1441	1306	0.00
14	A_g	1390	1260	0.00
15	A_g	1280	1160	0.00
16	A_g	1190	1078	0.00
17	A_g	1071	971	0.00
18	A_g	972	881	0.00
19	A_g	929	842	0.00
20	A_g	811	735	0.00
21	A_g	500	453	0.00
22	A_g	343	311	0.00
23	A_g	253	230	0.00
24	A_g	142	129	0.00
25	A_u	3261	2956	76.32
26	A_u	3220	2919	114.38
27	A_u	3214	2913	119.41
28	A_u	3185	2887	9.20
29	A_u	3155	2860	80.65
30	A_u	3145	2850	77.21
31	A_u	1622	1470	9.26
32	A_u	1612	1462	11.11
33	A_u	1603	1453	5.19
34	A_u	1533	1390	4.22
35	A_u	1506	1365	7.30
36	A_u	1434	1300	13.94
37	A_u	1370	1242	0.59
38	A_u	1195	1084	7.85
39	A_u	1172	1062	2.97
40	A_u	1115	1011	7.35
41	A_u	1101	998	37.22
42	A_u	960	870	4.13
43	A_u	851	772	3.44
44	A_u	520	471	1.80
45	A_u	347	314	1.00
46	A_u	207	187	0.28
47	A_u	132	120	0.84
48	A_u	63	57	0.09

Unscaled Zero Point Vibrational Energy (zpe) 38367.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34776.6 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/Def2TZVPP

A	B	C
0.45371	0.04197	0.04082

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.001	-0.658
C2	-0.000	0.001	0.658
C3	1.225	-0.004	-1.527
C4	-1.225	0.004	1.527
C5	1.301	-1.231	-2.437
C6	-1.301	1.231	2.437
H7	-0.945	-0.011	-1.178
H8	0.945	0.011	1.178
H9	1.223	0.890	-2.145
H10	2.112	0.048	-0.906
H11	-1.223	-0.890	2.145
H12	-2.112	-0.048	0.906
H13	2.176	-1.186	-3.075
H14	1.354	-2.142	-1.853
H15	0.428	-1.297	-3.076
H16	-2.176	1.186	3.075
H17	-1.354	2.142	1.853
H18	-0.428	1.297	3.076

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3157	1.5019	2.5053	2.5234	3.5761	1.0793	2.0650	2.1215	2.1267	3.1847	2.6288	3.4611	2.8004	2.7767	4.4810	3.5681	3.9766
C2	1.3157		2.5053	1.5019	3.5761	2.5234	2.0650	1.0793	3.1847	2.6288	2.1215	2.1267	4.4810	3.5681	3.9766	3.4611	2.8004	2.7767
C3	1.5019	2.5053		3.9159	1.5290	4.8600	2.1980	2.7201	1.0866	1.0839	4.5016	4.1304	2.1671	2.1664	2.1696	5.8449	4.7625	5.0615
C4	2.5053	1.5019	3.9159		4.8600	1.5290	2.7201	2.1980	4.5016	4.1304	1.0866	1.0839	5.8449	4.7625	5.0615	2.1671	2.1664	2.1696
C5	2.5234	3.5761	1.5290	4.8600		6.0482	2.8488	3.8390	2.1420	2.1530	5.2422	4.9217	1.0838	1.0835	1.0846	6.9504	6.0683	6.3066
C6	3.5761	2.5234	4.8600	1.5290	6.0482		3.8390	2.8488	5.2422	4.9217	2.1420	2.1530	6.9504	6.0683	6.3066	1.0838	1.0835	1.0846
H7	1.0793	2.0650	2.1980	2.7201	2.8488	3.8390		3.0210	2.5392	3.0697	3.4487	2.3892	3.8365	3.2062	2.6721	4.5866	3.7405	4.4812
H8	2.0650	1.0793	2.7201	2.1980	3.8390	2.8488	3.0210		3.4487	2.3892	2.5392	3.0697	4.5866	3.7405	4.4812	3.8365	3.2062	2.6721
H9	2.1215	3.1847	1.0866	4.5016	2.1420	5.2422	2.5392	3.4487		1.7416	5.2494	4.6166	2.4663	3.0487	2.5063	6.2360	4.9185	5.4913
H10	2.1267	2.6288	1.0839	4.1304	2.1530	4.9217	3.0697	2.3892	1.7416		4.6166	4.5974	2.4959	2.5034	3.0586	5.9608	4.8999	4.8858
H11	3.1847	2.1215	4.5016	1.0866	5.2422	2.1420	3.4487	2.5392	5.2494	4.6166		1.7416	6.2360	4.9185	5.4913	2.4663	3.0487	2.5063
H12	2.6288	2.1267	4.1304	1.0839	4.9217	2.1530	2.3892	3.0697	4.6166	4.5974	1.7416		5.9608	4.8999	4.8858	2.4959	2.5034	3.0586
H13	3.4611	4.4810	2.1671	5.8449	1.0838	6.9504	3.8365	4.5866	2.4663	2.4959	6.2360	5.9608		1.7557	1.7520	7.8985	6.9151	7.1261
H14	2.8004	3.5681	2.1664	4.7625	1.0835	6.0683	3.2062	3.7405	3.0487	2.5034	4.9185	4.8999	1.7557		1.7519	6.9151	6.2782	6.2688
H15	2.7767	3.9766	2.1696	5.0615	1.0846	6.3066	2.6721	4.4812	2.5063	3.0586	5.4913	4.8858	1.7520	1.7519		7.1261	6.2688	6.7318
H16	4.4810	3.4611	5.8449	2.1671	6.9504	1.0838	4.5866	3.8365	6.2360	5.9608	2.4663	2.4959	7.8985	6.9151	7.1261		1.7557	1.7520
H17	3.5681	2.8004	4.7625	2.1664	6.0683	1.0835	3.7405	3.2062	4.9185	4.8999	3.0487	2.5034	6.9151	6.2782	6.2688	1.7557		1.7519
H18	3.9766	2.7767	5.0615	2.1696	6.3066	1.0846	4.4812	2.6721	5.4913	4.8858	2.5063	3.0586	7.1261	6.2688	6.7318	1.7520	1.7519

picture of (E)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.405	C1	C2	H8	118.797
C1	C3	C5	112.724	C1	C3	H9	109.035
C1	C3	H10	109.599	C2	C1	C3	125.405
C2	C1	H7	118.797	C2	C4	C6	112.724
C2	C4	H11	109.035	C2	C4	H12	109.599
C3	C1	H7	115.795	C3	C5	H13	110.932
C3	C5	H14	110.891	C3	C5	H15	111.081
C4	C2	H8	115.795	C4	C6	H16	110.932
C4	C6	H17	110.891	C4	C6	H18	111.081
C5	C3	H9	108.780	C5	C3	H10	109.799
C6	C4	H11	108.780	C6	C4	H12	109.799
H9	C3	H10	106.719	H11	C4	H12	106.719
H13	C5	H14	108.200	H13	C5	H15	107.793
H14	C5	H15	107.809	H16	C6	H17	108.200
H16	C6	H18	107.793	H17	C6	H18	107.809

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.106
2	C	-0.106
3	C	-0.000
4	C	-0.000
5	C	-0.167
6	C	-0.167
7	H	0.043
8	H	0.043
9	H	0.037
10	H	0.037
11	H	0.037
12	H	0.037
13	H	0.057
14	H	0.053
15	H	0.046
16	H	0.057
17	H	0.053
18	H	0.046

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.148	-0.034	0.120
y	-0.034	-42.297	-0.650
z	0.120	-0.650	-39.041

Traceless
	x	y	z
x	1.521	-0.034	0.120
y	-0.034	-3.202	-0.650
z	0.120	-0.650	1.682

Polar
3z²-r²	3.363
x²-y²	3.149
xy	-0.034
xz	0.120
yz	-0.650

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

	x	y	z
x	9.927	-0.352	-1.581
y	-0.352	9.049	0.987
z	-1.581	0.987	13.294

<r²> (average value of r²) Å²

<r²>	288.940
(<r²>)^1/2	16.998

All results from a given calculation for C₆H₁₂ ((E)-hex-3-ene)

using model chemistry: HF/Def2TZVPP

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 ((E)-hex-3-ene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂ ((E)-hex-3-ene)