CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-235.390538
Energy at 298.15K	-235.402958
HF Energy	-235.206667
Nuclear repulsion energy	229.400211

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3168	71.91
2	A	3144	3144	0.38
3	A	3138	3138	82.43
4	A	3110	3110	2.97
5	A	3059	3059	0.47
6	A	3042	3042	5.94
7	A	1732	1732	0.38
8	A	1571	1571	10.65
9	A	1562	1562	3.53
10	A	1557	1557	0.00
11	A	1473	1473	0.07
12	A	1399	1399	0.17
13	A	1347	1347	0.15
14	A	1323	1323	0.23
15	A	1129	1129	0.76
16	A	1115	1115	1.86
17	A	1039	1039	0.05
18	A	1024	1024	1.09
19	A	862	862	1.95
20	A	809	809	0.57
21	A	521	521	0.42
22	A	310	310	0.00
23	A	208	208	0.00
24	A	202	202	0.05
25	A	52	52	0.01
26	B	3144	3144	96.02
27	B	3140	3140	3.51
28	B	3134	3134	2.13
29	B	3096	3096	8.74
30	B	3059	3059	73.51
31	B	3041	3041	56.98
32	B	1568	1568	3.09
33	B	1562	1562	8.80
34	B	1547	1547	2.08
35	B	1488	1488	6.13
36	B	1465	1465	1.92
37	B	1386	1386	7.88
38	B	1328	1328	0.68
39	B	1219	1219	0.54
40	B	1137	1137	6.57
41	B	1056	1056	2.92
42	B	937	937	6.70
43	B	844	844	6.12
44	B	775	775	33.08
45	B	580	580	5.95
46	B	372	372	0.99
47	B	238	238	0.02
48	B	45	45	0.08

Unscaled Zero Point Vibrational Energy (zpe) 37026.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37026.7 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 B2PLYP/6-31G

A	B	C
0.28677	0.04954	0.04722

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.674	0.856
C2	-0.005	-0.674	0.856
C3	-0.005	1.604	-0.336
C4	0.005	-1.604	-0.336
C5	-1.268	2.494	-0.372
C6	1.268	-2.494	-0.372
H7	0.004	1.181	1.822
H8	-0.004	-1.181	1.822
H9	0.068	1.039	-1.272
H10	-0.068	-1.039	-1.272
H11	0.883	2.251	-0.294
H12	-0.883	-2.251	-0.294
H13	-1.234	3.192	-1.216
H14	-2.170	1.880	-0.469
H15	-1.359	3.081	0.549
H16	1.234	-3.192	-1.216
H17	2.170	-1.880	-0.469
H18	1.359	-3.081	0.549

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3478	1.5117	2.5705	2.5379	3.6243	1.0912	2.0915	2.1598	2.7326	2.1398	3.2657	3.4881	2.8184	2.7835	4.5546	3.6007	4.0028
C2	1.3478		2.5705	1.5117	3.6243	2.5379	2.0915	1.0912	2.7326	2.1598	3.2657	2.1398	4.5546	3.6007	4.0028	3.4881	2.8184	2.7835
C3	1.5117	2.5705		3.2072	1.5453	4.2908	2.1991	3.5230	1.0955	2.8041	1.0999	3.9532	2.1921	2.1863	2.1906	5.0304	4.1094	4.9586
C4	2.5705	1.5117	3.2072		4.2908	1.5453	3.5230	2.1991	2.8041	1.0955	3.9532	1.0999	5.0304	4.1094	4.9586	2.1921	2.1863	2.1906
C5	2.5379	3.6243	1.5453	4.2908		5.5952	2.8555	4.4628	2.1708	3.8378	2.1661	4.7607	1.0956	1.0952	1.0962	6.2687	5.5643	6.2309
C6	3.6243	2.5379	4.2908	1.5453	5.5952		4.4628	2.8555	3.8378	2.1708	4.7607	2.1661	6.2687	5.5643	6.2309	1.0956	1.0952	1.0962
H7	1.0912	2.0915	2.1991	3.5230	2.8555	4.4628		2.3621	3.0979	3.8087	2.5288	4.1281	3.8474	3.2346	2.6618	5.4647	4.3948	4.6495
H8	2.0915	1.0912	3.5230	2.1991	4.4628	2.8555	2.3621		3.8087	3.0979	4.1281	2.5288	5.4647	4.3948	4.6495	3.8474	3.2346	2.6618
H9	2.1598	2.7326	1.0955	2.8041	2.1708	3.8378	3.0979	3.8087		2.0825	1.7574	3.5615	2.5167	2.5225	3.0861	4.3887	3.6855	4.6855
H10	2.7326	2.1598	2.8041	1.0955	3.8378	2.1708	3.8087	3.0979	2.0825		3.5615	1.7574	4.3887	3.6855	4.6855	2.5167	2.5225	3.0861
H11	2.1398	3.2657	1.0999	3.9532	2.1661	4.7607	2.5288	4.1281	1.7574	3.5615		4.8356	2.4933	3.0804	2.5354	5.5312	4.3304	5.4186
H12	3.2657	2.1398	3.9532	1.0999	4.7607	2.1661	4.1281	2.5288	3.5615	1.7574	4.8356		5.5312	4.3304	5.4186	2.4933	3.0804	2.5354
H13	3.4881	4.5546	2.1921	5.0304	1.0956	6.2687	3.8474	5.4647	2.5167	4.3887	2.4933	5.5312		1.7758	1.7731	6.8439	6.1538	7.0130
H14	2.8184	3.6007	2.1863	4.1094	1.0952	5.5643	3.2346	4.3948	2.5225	3.6855	3.0804	4.3304	1.7758		1.7707	6.1538	5.7426	6.1728
H15	2.7835	4.0028	2.1906	4.9586	1.0962	6.2309	2.6618	4.6495	3.0861	4.6855	2.5354	5.4186	1.7731	1.7707		7.0130	6.1728	6.7342
H16	4.5546	3.4881	5.0304	2.1921	6.2687	1.0956	5.4647	3.8474	4.3887	2.5167	5.5312	2.4933	6.8439	6.1538	7.0130		1.7758	1.7731
H17	3.6007	2.8184	4.1094	2.1863	5.5643	1.0952	4.3948	3.2346	3.6855	2.5225	4.3304	3.0804	6.1538	5.7426	6.1728	1.7758		1.7707
H18	4.0028	2.7835	4.9586	2.1906	6.2309	1.0962	4.6495	2.6618	4.6855	3.0861	5.4186	2.5354	7.0130	6.1728	6.7342	1.7731	1.7707

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	127.948	C1	C2	H8	117.695
C1	C3	C5	112.235	C1	C3	H9	110.864
C1	C3	H11	109.024	C2	C1	C3	127.948
C2	C1	H7	117.695	C2	C4	C6	112.235
C2	C4	H10	110.864	C2	C4	H12	109.024
C3	C1	H7	114.348	C3	C5	H13	111.071
C3	C5	H14	110.631	C3	C5	H15	110.909
C4	C2	H8	114.348	C4	C6	H16	111.071
C4	C6	H17	110.631	C4	C6	H18	110.909
C5	C3	H9	109.396	C5	C3	H11	108.777
C6	C4	H10	109.396	C6	C4	H12	108.777
H9	C3	H11	106.350	H10	C4	H12	106.350
H13	C5	H14	108.311	H13	C5	H15	107.993
H14	C5	H15	107.805	H16	C6	H17	108.311
H16	C6	H18	107.993	H17	C6	H18	107.805

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.094
2	C	-0.094
3	C	-0.305
4	C	-0.305
5	C	-0.402
6	C	-0.402
7	H	0.117
8	H	0.117
9	H	0.136
10	H	0.136
11	H	0.140
12	H	0.140
13	H	0.133
14	H	0.141
15	H	0.134
16	H	0.133
17	H	0.141
18	H	0.134

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	-0.190	0.190
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.726	0.362	0.000
y	0.362	-38.881	0.000
z	0.000	0.000	-39.503

Traceless
	x	y	z
x	-2.535	0.362	0.000
y	0.362	1.734	0.000
z	0.000	0.000	0.801

Polar
3z²-r²	1.601
x²-y²	-2.846
xy	0.362
xz	0.000
yz	0.000

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

	x	y	z
x	7.313	-0.774	0.000
y	-0.774	12.409	0.000
z	0.000	0.000	8.543

<r²> (average value of r²) Å²

<r²>	260.318
(<r²>)^1/2	16.134

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

using model chemistry: B2PLYP/6-31G

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 ((Z)-hex-3-ene)

using model chemistry: B2PLYP/6-31G

States and conformations

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