CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-234.573213
Energy at 298.15K	-234.585620
HF Energy	-234.573213
Nuclear repulsion energy	230.054353

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3038	59.40
2	A	3126	3016	7.11
3	A	3118	3008	45.60
4	A	3100	2991	4.54
5	A	3049	2942	0.48
6	A	3038	2931	3.63
7	A	1726	1665	0.25
8	A	1573	1517	11.31
9	A	1565	1511	4.35
10	A	1554	1500	1.07
11	A	1458	1407	0.11
12	A	1380	1332	0.05
13	A	1342	1295	0.17
14	A	1317	1271	0.19
15	A	1119	1080	1.09
16	A	1107	1068	3.23
17	A	1034	998	0.87
18	A	989	955	0.31
19	A	848	819	2.68
20	A	800	772	0.46
21	A	526	508	0.60
22	A	313	302	0.00
23	A	208	201	0.01
24	A	196	189	0.07
25	A	58	56	0.00
26	B	3127	3017	58.43
27	B	3121	3011	16.26
28	B	3112	3003	2.79
29	B	3090	2982	4.11
30	B	3049	2942	58.85
31	B	3036	2930	39.36
32	B	1571	1516	2.87
33	B	1565	1510	9.77
34	B	1541	1487	3.24
35	B	1477	1425	8.19
36	B	1451	1400	2.91
37	B	1364	1316	4.35
38	B	1331	1284	1.23
39	B	1201	1159	0.54
40	B	1123	1084	7.26
41	B	1010	974	3.83
42	B	923	890	7.22
43	B	836	806	9.19
44	B	764	737	35.92
45	B	575	555	7.08
46	B	374	361	1.46
47	B	238	229	0.04
48	B	46	44	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36808.9 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35516.9 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 B3LYP/3-21G

A	B	C
0.28370	0.05029	0.04800

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.668	0.855
C2	-0.008	-0.668	0.855
C3	-0.008	1.592	-0.342
C4	0.008	-1.592	-0.342
C5	-1.299	2.453	-0.368
C6	1.299	-2.453	-0.368
H7	0.008	1.183	1.816
H8	-0.008	-1.183	1.816
H9	0.070	1.024	-1.274
H10	-0.070	-1.024	-1.274
H11	0.862	2.262	-0.294
H12	-0.862	-2.262	-0.294
H13	-1.285	3.150	-1.214
H14	-2.180	1.810	-0.457
H15	-1.390	3.035	0.556
H16	1.285	-3.150	-1.214
H17	2.180	-1.810	-0.457
H18	1.390	-3.035	0.556

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3365	1.5126	2.5578	2.5285	3.5926	1.0901	2.0858	2.1601	2.7213	2.1422	3.2654	3.4807	2.7958	2.7655	4.5267	3.5471	3.9640
C2	1.3365		2.5578	1.5126	3.5926	2.5285	2.0858	1.0901	2.7213	2.1601	3.2654	2.1422	4.5267	3.5471	3.9640	3.4807	2.7958	2.7655
C3	1.5126	2.5578		3.1837	1.5518	4.2513	2.1971	3.5156	1.0942	2.7777	1.0993	3.9472	2.1949	2.1859	2.1908	4.9918	4.0471	4.9164
C4	2.5578	1.5126	3.1837		4.2513	1.5518	3.5156	2.1971	2.7777	1.0942	3.9472	1.0993	4.9918	4.0471	4.9164	2.1949	2.1859	2.1908
C5	2.5285	3.5926	1.5518	4.2513		5.5519	2.8451	4.4343	2.1764	3.7979	2.1704	4.7358	1.0957	1.0947	1.0960	6.2281	5.5038	6.1813
C6	3.5926	2.5285	4.2513	1.5518	5.5519		4.4343	2.8451	3.7979	2.1764	4.7358	2.1704	6.2281	5.5038	6.1813	1.0957	1.0947	1.0960
H7	1.0901	2.0858	2.1971	3.5156	2.8451	4.4343		2.3659	3.0954	3.7986	2.5195	4.1323	3.8372	3.2168	2.6407	5.4396	4.3413	4.6142
H8	2.0858	1.0901	3.5156	2.1971	4.4343	2.8451	2.3659		3.7986	3.0954	4.1323	2.5195	5.4396	4.3413	4.6142	3.8372	3.2168	2.6407
H9	2.1601	2.7213	1.0942	2.7777	2.1764	3.7979	3.0954	3.7986		2.0529	1.7663	3.5531	2.5217	2.5200	3.0865	4.3478	3.6273	4.6444
H10	2.7213	2.1601	2.7777	1.0942	3.7979	2.1764	3.7986	3.0954	2.0529		3.5531	1.7663	4.3478	3.6273	4.6444	2.5217	2.5200	3.0865
H11	2.1422	3.2654	1.0993	3.9472	2.1704	4.7358	2.5195	4.1323	1.7663	3.5531		4.8406	2.4989	3.0798	2.5286	5.5056	4.2833	5.3905
H12	3.2654	2.1422	3.9472	1.0993	4.7358	2.1704	4.1323	2.5195	3.5531	1.7663	4.8406		5.5056	4.2833	5.3905	2.4989	3.0798	2.5286
H13	3.4807	4.5267	2.1949	4.9918	1.0957	6.2281	3.8372	5.4396	2.5217	4.3478	2.4989	5.5056		1.7804	1.7769	6.8042	6.0982	6.9675
H14	2.7958	3.5471	2.1859	4.0471	1.0947	5.5038	3.2168	4.3413	2.5200	3.6273	3.0798	4.2833	1.7804		1.7746	6.0982	5.6680	6.1036
H15	2.7655	3.9640	2.1908	4.9164	1.0960	6.1813	2.6407	4.6142	3.0865	4.6444	2.5286	5.3905	1.7769	1.7746		6.9675	6.1036	6.6767
H16	4.5267	3.4807	4.9918	2.1949	6.2281	1.0957	5.4396	3.8372	4.3478	2.5217	5.5056	2.4989	6.8042	6.0982	6.9675		1.7804	1.7769
H17	3.5471	2.7958	4.0471	2.1859	5.5038	1.0947	4.3413	3.2168	3.6273	2.5200	4.2833	3.0798	6.0982	5.6680	6.1036	1.7804		1.7746
H18	3.9640	2.7655	4.9164	2.1908	6.1813	1.0960	4.6142	2.6407	4.6444	3.0865	5.3905	2.5286	6.9675	6.1036	6.6767	1.7769	1.7746

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	127.622	C1	C2	H8	118.170
C1	C3	C5	111.200	C1	C3	H9	110.907
C1	C3	H11	109.183	C2	C1	C3	127.622
C2	C1	H7	118.170	C2	C4	C6	111.200
C2	C4	H10	110.907	C2	C4	H12	109.183
C3	C1	H7	114.187	C3	C5	H13	110.828
C3	C5	H14	110.175	C3	C5	H15	110.484
C4	C2	H8	114.187	C4	C6	H16	110.828
C4	C6	H17	110.175	C4	C6	H18	110.484
C5	C3	H9	109.465	C5	C3	H11	108.709
C6	C4	H10	109.465	C6	C4	H12	108.709
H9	C3	H11	107.270	H10	C4	H12	107.270
H13	C5	H14	108.747	H13	C5	H15	108.335
H14	C5	H15	108.198	H16	C6	H17	108.747
H16	C6	H18	108.335	H17	C6	H18	108.198

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.145
2	C	-0.145
3	C	-0.448
4	C	-0.448
5	C	-0.542
6	C	-0.542
7	H	0.174
8	H	0.174
9	H	0.197
10	H	0.197
11	H	0.199
12	H	0.199
13	H	0.185
14	H	0.195
15	H	0.186
16	H	0.185
17	H	0.195
18	H	0.186

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	-0.181	0.181
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.465	0.281	0.000
y	0.281	-38.219	0.000
z	0.000	0.000	-38.869

Traceless
	x	y	z
x	-2.920	0.281	0.000
y	0.281	1.948	0.000
z	0.000	0.000	0.973

Polar
3z²-r²	1.945
x²-y²	-3.245
xy	0.281
xz	0.000
yz	0.000

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

	x	y	z
x	6.982	-0.859	0.000
y	-0.859	12.175	0.000
z	0.000	0.000	8.189

<r²> (average value of r²) Å²

<r²>	256.860
(<r²>)^1/2	16.027

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

using model chemistry: B3LYP/3-21G

States and conformations

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

using model chemistry: B3LYP/3-21G

States and conformations

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