CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-235.857080
Energy at 298.15K	-235.869394
HF Energy	-235.857080
Nuclear repulsion energy	229.478854

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3038	53.74
2	A	3103	3010	0.19
3	A	3099	3006	77.26
4	A	3075	2983	1.25
5	A	3025	2934	0.38
6	A	3006	2916	4.73
7	A	1735	1683	1.04
8	A	1481	1437	7.03
9	A	1467	1423	2.98
10	A	1460	1416	0.02
11	A	1392	1350	0.13
12	A	1337	1296	0.86
13	A	1294	1256	0.02
14	A	1265	1227	0.13
15	A	1082	1050	0.33
16	A	1065	1033	0.74
17	A	1024	993	0.00
18	A	1006	975	0.92
19	A	847	821	1.45
20	A	781	758	0.55
21	A	513	497	0.28
22	A	305	296	0.00
23	A	205	199	0.00
24	A	198	192	0.05
25	A	57	55	0.01
26	B	3108	3015	31.96
27	B	3103	3010	52.27
28	B	3096	3003	0.89
29	B	3065	2973	6.58
30	B	3024	2934	74.13
31	B	3005	2915	53.66
32	B	1479	1435	2.71
33	B	1467	1423	7.02
34	B	1452	1409	0.60
35	B	1430	1387	2.53
36	B	1391	1349	0.99
37	B	1318	1278	17.32
38	B	1277	1239	0.36
39	B	1172	1137	0.02
40	B	1088	1056	6.25
41	B	1040	1009	3.22
42	B	910	883	7.26
43	B	811	786	4.56
44	B	757	734	24.86
45	B	569	552	5.69
46	B	358	348	0.71
47	B	240	233	0.02
48	B	49	47	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36079.9 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 34997.5 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.29130	0.04941	0.04712

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.671	0.845
C2	-0.004	-0.671	0.845
C3	-0.004	1.604	-0.337
C4	0.004	-1.604	-0.337
C5	-1.247	2.508	-0.366
C6	1.247	-2.508	-0.366
H7	0.001	1.172	1.823
H8	-0.001	-1.172	1.823
H9	0.068	1.043	-1.282
H10	-0.068	-1.043	-1.282
H11	0.897	2.244	-0.289
H12	-0.897	-2.244	-0.289
H13	-1.204	3.217	-1.208
H14	-2.169	1.913	-0.466
H15	-1.333	3.098	0.563
H16	1.204	-3.217	-1.208
H17	2.169	-1.913	-0.466
H18	1.333	-3.098	0.563

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3418	1.5058	2.5633	2.5316	3.6219	1.0982	2.0860	2.1607	2.7328	2.1350	3.2552	3.4877	2.8261	2.7852	4.5582	3.6168	4.0058
C2	1.3418		2.5633	1.5058	3.6219	2.5316	2.0860	1.0982	2.7328	2.1607	3.2552	2.1350	4.5582	3.6168	4.0058	3.4877	2.8261	2.7852
C3	1.5058	2.5633		3.2071	1.5373	4.2983	2.2019	3.5167	1.1015	2.8109	1.1067	3.9502	2.1918	2.1905	2.1925	5.0461	4.1360	4.9699
C4	2.5633	1.5058	3.2071		4.2983	1.5373	3.5167	2.2019	2.8109	1.1015	3.9502	1.1067	5.0461	4.1360	4.9699	2.1918	2.1905	2.1925
C5	2.5316	3.6219	1.5373	4.2983		5.6025	2.8514	4.4595	2.1718	3.8525	2.1612	4.7662	1.1023	1.1024	1.1033	6.2852	5.5882	6.2407
C6	3.6219	2.5316	4.2983	1.5373	5.6025		4.4595	2.8514	3.8525	2.1718	4.7662	2.1612	6.2852	5.5882	6.2407	1.1023	1.1024	1.1033
H7	1.0982	2.0860	2.2019	3.5167	2.8514	4.4595		2.3443	3.1080	3.8144	2.5317	4.1152	3.8499	3.2395	2.6594	5.4684	4.4109	4.6466
H8	2.0860	1.0982	3.5167	2.2019	4.4595	2.8514	2.3443		3.8144	3.1080	4.1152	2.5317	5.4684	4.4109	4.6466	3.8499	3.2395	2.6594
H9	2.1607	2.7328	1.1015	2.8109	2.1718	3.8525	3.1080	3.8144		2.0901	1.7654	3.5668	2.5204	2.5353	3.0967	4.4099	3.7172	4.7063
H10	2.7328	2.1607	2.8109	1.1015	3.8525	2.1718	3.8144	3.1080	2.0901		3.5668	1.7654	4.4099	3.7172	4.7063	2.5204	2.5353	3.0967
H11	2.1350	3.2552	1.1067	3.9502	2.1612	4.7662	2.5317	4.1152	1.7654	3.5668		4.8335	2.4912	3.0887	2.5348	5.5471	4.3511	5.4270
H12	3.2552	2.1350	3.9502	1.1067	4.7662	2.1612	4.1152	2.5317	3.5668	1.7654	4.8335		5.5471	4.3511	5.4270	2.4912	3.0887	2.5348
H13	3.4877	4.5582	2.1918	5.0461	1.1023	6.2852	3.8499	5.4684	2.5204	4.4099	2.4912	5.5471		1.7846	1.7804	6.8708	6.1847	7.0325
H14	2.8261	3.6168	2.1905	4.1360	1.1024	5.5882	3.2395	4.4109	2.5353	3.7172	3.0887	4.3511	1.7846		1.7783	6.1847	5.7842	6.1991
H15	2.7852	4.0058	2.1925	4.9699	1.1033	6.2407	2.6594	4.6466	3.0967	4.7063	2.5348	5.4270	1.7804	1.7783		7.0325	6.1991	6.7445
H16	4.5582	3.4877	5.0461	2.1918	6.2852	1.1023	5.4684	3.8499	4.4099	2.5204	5.5471	2.4912	6.8708	6.1847	7.0325		1.7846	1.7804
H17	3.6168	2.8261	4.1360	2.1905	5.5882	1.1024	4.4109	3.2395	3.7172	2.5353	4.3511	3.0887	6.1847	5.7842	6.1991	1.7846		1.7783
H18	4.0058	2.7852	4.9699	2.1925	6.2407	1.1033	4.6466	2.6594	4.7063	3.0967	5.4270	2.5348	7.0325	6.1991	6.7445	1.7804	1.7783

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	128.267	C1	C2	H8	117.157
C1	C3	C5	112.587	C1	C3	H9	110.982
C1	C3	H11	108.650	C2	C1	C3	128.267
C2	C1	H7	117.157	C2	C4	C6	112.587
C2	C4	H10	110.982	C2	C4	H12	108.650
C3	C1	H7	114.567	C3	C5	H13	111.198
C3	C5	H14	111.092	C3	C5	H15	111.189
C4	C2	H8	114.567	C4	C6	H16	111.198
C4	C6	H17	111.092	C4	C6	H18	111.189
C5	C3	H9	109.670	C5	C3	H11	108.551
C6	C4	H10	109.670	C6	C4	H12	108.551
H9	C3	H11	106.160	H10	C4	H12	106.160
H13	C5	H14	108.088	H13	C5	H15	107.649
H14	C5	H15	107.456	H16	C6	H17	108.088
H16	C6	H18	107.649	H17	C6	H18	107.456

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.039
2	C	-0.039
3	C	0.013
4	C	0.013
5	C	-0.022
6	C	-0.022
7	H	-0.026
8	H	-0.026
9	H	0.002
10	H	0.002
11	H	0.018
12	H	0.018
13	H	0.012
14	H	0.024
15	H	0.018
16	H	0.012
17	H	0.024
18	H	0.018

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	-0.257	0.257
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.592	0.508	0.000
y	0.508	-38.715	0.000
z	0.000	0.000	-39.446

Traceless
	x	y	z
x	-2.511	0.508	0.000
y	0.508	1.804	0.000
z	0.000	0.000	0.707

Polar
3z²-r²	1.414
x²-y²	-2.877
xy	0.508
xz	0.000
yz	0.000

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

	x	y	z
x	8.260	-1.073	0.000
y	-1.073	13.630	0.000
z	0.000	0.000	9.312

<r²> (average value of r²) Å²

<r²>	260.673
(<r²>)^1/2	16.145

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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