CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.573577
Energy at 298.15K	-235.585848
HF Energy	-235.573577
Nuclear repulsion energy	230.565564

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3042	45.01
2	A	3139	3018	1.68
3	A	3135	3015	65.40
4	A	3109	2989	1.76
5	A	3050	2933	0.20
6	A	3041	2925	7.67
7	A	1750	1682	2.72
8	A	1477	1421	11.54
9	A	1467	1410	3.04
10	A	1458	1402	0.30
11	A	1385	1332	0.21
12	A	1328	1277	0.30
13	A	1294	1245	0.04
14	A	1261	1213	0.12
15	A	1088	1046	0.19
16	A	1065	1024	1.15
17	A	1036	997	0.30
18	A	998	960	0.89
19	A	858	825	1.29
20	A	771	742	0.84
21	A	513	493	0.28
22	A	300	288	0.00
23	A	202	194	0.00
24	A	193	186	0.05
25	A	46	44	0.01
26	B	3141	3020	48.07
27	B	3138	3018	25.30
28	B	3132	3012	2.64
29	B	3100	2981	4.87
30	B	3049	2932	71.40
31	B	3040	2923	40.07
32	B	1477	1420	4.19
33	B	1467	1411	9.60
34	B	1452	1396	0.80
35	B	1429	1374	3.65
36	B	1385	1331	5.93
37	B	1308	1257	7.54
38	B	1271	1222	0.35
39	B	1171	1126	0.07
40	B	1088	1046	7.27
41	B	1058	1017	3.95
42	B	917	882	9.01
43	B	804	773	5.31
44	B	747	718	35.35
45	B	566	544	6.37
46	B	357	343	1.19
47	B	233	224	0.05
48	B	47	46	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36249.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 34857.0 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.29650	0.04986	0.04752

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.670	0.839
C2	-0.005	-0.670	0.839
C3	-0.005	1.591	-0.342
C4	0.005	-1.591	-0.342
C5	-1.230	2.506	-0.355
C6	1.230	-2.506	-0.355
H7	0.002	1.170	1.814
H8	-0.002	-1.170	1.814
H9	0.044	1.024	-1.282
H10	-0.044	-1.024	-1.282
H11	0.904	2.216	-0.311
H12	-0.904	-2.216	-0.311
H13	-1.194	3.204	-1.203
H14	-2.156	1.920	-0.432
H15	-1.288	3.101	0.567
H16	1.194	-3.204	-1.203
H17	2.156	-1.920	-0.432
H18	1.288	-3.101	0.567

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3396	1.4982	2.5511	2.5140	3.6072	1.0957	2.0821	2.1500	2.7143	2.1261	3.2364	3.4679	2.8007	2.7669	4.5373	3.5984	3.9925
C2	1.3396		2.5511	1.4982	3.6072	2.5140	2.0821	1.0957	2.7143	2.1500	3.2364	2.1261	4.5373	3.5984	3.9925	3.4679	2.8007	2.7669
C3	1.4982	2.5511		3.1830	1.5288	4.2794	2.1968	3.5034	1.0983	2.7794	1.1028	3.9125	2.1806	2.1778	2.1803	5.0170	4.1237	4.9517
C4	2.5511	1.4982	3.1830		4.2794	1.5288	3.5034	2.1968	2.7794	1.0983	3.9125	1.1028	5.0170	4.1237	4.9517	2.1806	2.1778	2.1803
C5	2.5140	3.6072	1.5288	4.2794		5.5829	2.8292	4.4413	2.1622	3.8376	2.1533	4.7337	1.0986	1.0985	1.0994	6.2605	5.5727	6.2153
C6	3.6072	2.5140	4.2794	1.5288	5.5829		4.4413	2.8292	3.8376	2.1622	4.7337	2.1533	6.2605	5.5727	6.2153	1.0986	1.0985	1.0994
H7	1.0957	2.0821	2.1968	3.5034	2.8292	4.4413		2.3401	3.0988	3.7942	2.5337	4.0985	3.8296	3.2028	2.6353	5.4453	4.3852	4.6315
H8	2.0821	1.0957	3.5034	2.1968	4.4413	2.8292	2.3401		3.7942	3.0988	4.0985	2.5337	5.4453	4.3852	4.6315	3.8296	3.2028	2.6353
H9	2.1500	2.7143	1.0983	2.7794	2.1622	3.8376	3.0988	3.7942		2.0501	1.7617	3.5128	2.5076	2.5220	3.0831	4.3822	3.7216	4.6888
H10	2.7143	2.1500	2.7794	1.0983	3.8376	2.1622	3.7942	3.0988	2.0501		3.5128	1.7617	4.3822	3.7216	4.6888	2.5076	2.5220	3.0831
H11	2.1261	3.2364	1.1028	3.9125	2.1533	4.7337	2.5337	4.0985	1.7617	3.5128		4.7866	2.4845	3.0759	2.5213	5.5004	4.3232	5.4030
H12	3.2364	2.1261	3.9125	1.1028	4.7337	2.1533	4.0985	2.5337	3.5128	1.7617	4.7866		5.5004	4.3232	5.4030	2.4845	3.0759	2.5213
H13	3.4679	4.5373	2.1806	5.0170	1.0986	6.2605	3.8296	5.4453	2.5076	4.3822	2.4845	5.5004		1.7794	1.7760	6.8379	6.1698	7.0032
H14	2.8007	3.5984	2.1778	4.1237	1.0985	5.5727	3.2028	4.3852	2.5220	3.7216	3.0759	4.3232	1.7794		1.7739	6.1698	5.7733	6.1699
H15	2.7669	3.9925	2.1803	4.9517	1.0994	6.2153	2.6353	4.6315	3.0831	4.6888	2.5213	5.4030	1.7760	1.7739		7.0032	6.1699	6.7159
H16	4.5373	3.4679	5.0170	2.1806	6.2605	1.0986	5.4453	3.8296	4.3822	2.5076	5.5004	2.4845	6.8379	6.1698	7.0032		1.7794	1.7760
H17	3.5984	2.8007	4.1237	2.1778	5.5727	1.0985	4.3852	3.2028	3.7216	2.5220	4.3232	3.0759	6.1698	5.7733	6.1699	1.7794		1.7739
H18	3.9925	2.7669	4.9517	2.1803	6.2153	1.0994	4.6315	2.6353	4.6888	3.0831	5.4030	2.5213	7.0032	6.1699	6.7159	1.7760	1.7739

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	127.963	C1	C2	H8	117.164
C1	C3	C5	112.303	C1	C3	H9	110.858
C1	C3	H11	108.704	C2	C1	C3	127.963
C2	C1	H7	117.164	C2	C4	C6	112.303
C2	C4	H10	110.858	C2	C4	H12	108.704
C3	C1	H7	114.864	C3	C5	H13	111.129
C3	C5	H14	110.908	C3	C5	H15	111.056
C4	C2	H8	114.864	C4	C6	H16	111.129
C4	C6	H17	110.908	C4	C6	H18	111.056
C5	C3	H9	109.695	C5	C3	H11	108.742
C6	C4	H10	109.695	C6	C4	H12	108.742
H9	C3	H11	106.333	H10	C4	H12	106.333
H13	C5	H14	108.174	H13	C5	H15	107.803
H14	C5	H15	107.623	H16	C6	H17	108.174
H16	C6	H18	107.803	H17	C6	H18	107.623

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.742
2	C	0.742
3	C	0.381
4	C	0.381
5	C	0.344
6	C	0.344
7	H	-0.653
8	H	-0.653
9	H	-0.293
10	H	-0.293
11	H	-0.111
12	H	-0.111
13	H	-0.164
14	H	-0.138
15	H	-0.109
16	H	-0.164
17	H	-0.138
18	H	-0.109

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	-0.333	0.333
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.052	0.603	0.000
y	0.603	-38.710	0.000
z	0.000	0.000	-39.501

Traceless
	x	y	z
x	-2.947	0.603	0.000
y	0.603	2.067	0.000
z	0.000	0.000	0.880

Polar
3z²-r²	1.760
x²-y²	-3.342
xy	0.603
xz	0.000
yz	0.000

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

	x	y	z
x	10.095	-1.272	0.000
y	-1.272	14.851	0.000
z	0.000	0.000	10.397

<r²> (average value of r²) Å²

<r²>	258.542
(<r²>)^1/2	16.079

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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: PBE1PBE/aug-cc-pVDZ

States and conformations

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