CCCBDB calculation results Page

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at PBEPBE/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-235.513253
Energy at 298.15K	-235.525299
HF Energy	-235.513253
Nuclear repulsion energy	224.811828

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3043	45.70
2	A	3051	3034	31.44
3	A	3044	3026	15.14
4	A	3041	3023	49.34
5	A	3040	3022	4.90
6	A	3010	2993	17.65
7	A	3002	2985	22.88
8	A	2980	2963	7.28
9	A	2964	2947	34.09
10	A	2957	2940	30.70
11	A	2953	2936	38.19
12	A	2928	2911	27.51
13	A	1702	1692	0.60
14	A	1432	1423	4.35
15	A	1420	1412	5.39
16	A	1416	1408	0.53
17	A	1412	1404	10.12
18	A	1399	1391	1.60
19	A	1398	1390	5.75
20	A	1347	1339	0.69
21	A	1344	1337	1.24
22	A	1328	1320	2.05
23	A	1282	1275	0.73
24	A	1278	1271	0.43
25	A	1263	1255	0.05
26	A	1229	1222	8.94
27	A	1198	1191	0.99
28	A	1138	1132	0.05
29	A	1081	1075	6.12
30	A	1076	1069	0.20
31	A	1039	1033	0.58
32	A	1012	1006	0.57
33	A	1006	1000	7.20
34	A	965	959	23.77
35	A	900	894	8.52
36	A	878	873	1.66
37	A	843	838	0.52
38	A	752	747	0.73
39	A	729	724	2.87
40	A	517	514	0.16
41	A	379	377	1.12
42	A	302	300	0.85
43	A	278	277	1.45
44	A	247	245	0.06
45	A	210	209	0.96
46	A	140	139	0.27
47	A	98	98	0.06
48	A	76	76	0.28

Unscaled Zero Point Vibrational Energy (zpe) 35070.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34867.3 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 PBEPBE/cc-pVDZ

A	B	C
0.49507	0.03967	0.03918

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.201	0.210	-0.162
C2	1.818	-0.372	-0.210
C3	0.741	0.119	0.433
C4	-0.646	-0.458	0.381
C5	-1.696	0.518	-0.182
C6	-3.112	-0.064	-0.189
H7	3.241	1.120	0.469
H8	3.934	-0.521	0.244
H9	3.564	0.479	-1.177
H10	1.690	-1.283	-0.825
H11	0.866	1.033	1.046
H12	-0.962	-0.755	1.409
H13	-0.641	-1.392	-0.223
H14	-1.399	0.810	-1.213
H15	-1.679	1.456	0.416
H16	-3.848	0.658	-0.597
H17	-3.167	-0.984	-0.808
H18	-3.441	-0.336	0.836

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5005	2.5317	3.9413	4.9062	6.3182	1.1085	1.1120	1.1119	2.2249	2.7546	4.5525	4.1627	4.7561	5.0691	7.0763	6.5106	6.7386
C2	1.5005		1.3472	2.5354	3.6253	4.9397	2.1710	2.1693	2.1694	1.1067	2.1120	3.2403	2.6626	3.5711	3.9955	5.7722	5.0581	5.3629
C3	2.5317	1.3472		1.5033	2.5451	3.9072	2.6930	3.2620	3.2693	2.1095	1.1075	2.1493	2.1509	2.7869	2.7648	4.7343	4.2464	4.2267
C4	3.9413	2.5354	1.5033		1.5405	2.5617	4.1960	4.5824	4.5855	2.7552	2.2250	1.1156	1.1123	2.1721	2.1757	3.5296	2.8367	2.8352
C5	4.9062	3.6253	2.5451	1.5405		1.5305	5.0161	5.7411	5.3532	3.8888	2.8875	2.1658	2.1821	1.1120	1.1130	2.1962	2.1935	2.1936
C6	6.3182	4.9397	3.9072	2.5617	1.5305		6.4956	7.0741	6.7700	4.9949	4.3069	2.7662	2.8052	2.1786	2.1747	1.1087	1.1104	1.1105
H7	1.1085	2.1710	2.6930	4.1960	5.0161	6.4956		1.7958	1.7961	3.1397	2.4460	4.6977	4.6758	4.9451	4.9316	7.1838	6.8646	6.8492
H8	1.1120	2.1693	3.2620	4.5824	5.7411	7.0741	1.7958		1.7769	2.6001	3.5318	5.0385	4.6811	5.6865	5.9535	7.9159	7.1936	7.4018
H9	1.1119	2.1694	3.2693	4.5855	5.3532	6.7700	1.7961	1.7769		2.5963	3.5399	5.3569	4.7003	4.9738	5.5658	7.4367	6.8979	7.3342
H10	2.2249	1.1067	2.1095	2.7552	3.8888	4.9949	3.1397	2.6001	2.5963		3.0897	3.5076	2.4101	3.7517	4.5160	5.8729	4.8663	5.4763
H11	2.7546	2.1120	1.1075	2.2250	2.8875	4.3069	2.4460	3.5318	3.5399	3.0897		2.5828	3.1247	3.2067	2.6554	5.0063	4.8754	4.5244
H12	4.5525	3.2403	2.1493	1.1156	2.1658	2.7662	4.6977	5.0385	5.3569	3.5076	2.5828		1.7811	3.0848	2.5277	3.7880	3.1346	2.5790
H13	4.1627	2.6626	2.1509	1.1123	2.1821	2.8052	4.6758	4.6811	4.7003	2.4101	3.1247	1.7811		2.5306	3.0980	3.8243	2.6243	3.1748
H14	4.7561	3.5711	2.7869	2.1721	1.1120	2.1786	4.9451	5.6865	4.9738	3.7517	3.2067	3.0848	2.5306		1.7748	2.5302	2.5518	3.1119
H15	5.0691	3.9955	2.7648	2.1757	1.1130	2.1747	4.9316	5.9535	5.5658	4.5160	2.6554	2.5277	3.0980	1.7748		2.5240	3.1093	2.5483
H16	7.0763	5.7722	4.7343	3.5296	2.1962	1.1087	7.1838	7.9159	7.4367	5.8729	5.0063	3.7880	3.8243	2.5302	2.5240		1.7900	1.7904
H17	6.5106	5.0581	4.2464	2.8367	2.1935	1.1104	6.8646	7.1936	6.8979	4.8663	4.8754	3.1346	2.6243	2.5518	3.1093	1.7900		1.7879
H18	6.7386	5.3629	4.2267	2.8352	2.1936	1.1105	6.8492	7.4018	7.3342	5.4763	4.5244	2.5790	3.1748	3.1119	2.5483	1.7904	1.7879

picture of (E)-2-Hexene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.417	C1	C2	H10	116.356
C2	C1	H7	111.756	C2	C1	H8	111.411
C2	C1	H9	111.421	C2	C3	C4	125.515
C2	C3	H11	118.393	C3	C2	H10	118.226
C3	C4	C5	113.462	C3	C4	H12	109.414
C3	C4	H13	109.729	C4	C3	H11	116.087
C4	C5	C6	113.053	C4	C5	H14	108.872
C4	C5	H15	109.088	C5	C4	H12	108.185
C5	C4	H13	109.625	C5	C6	H16	111.646
C5	C6	H17	111.319	C5	C6	H18	111.321
C6	C5	H14	110.057	C6	C5	H15	109.695
H7	C1	H8	107.947	H7	C1	H9	107.979
H8	C1	H9	106.070	H12	C4	H13	106.155
H14	C5	H15	105.814	H16	C6	H17	107.541
H16	C6	H18	107.568	H17	C6	H18	107.225

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.015
2	C	-0.084
3	C	-0.030
4	C	0.014
5	C	-0.076
6	C	-0.051
7	H	0.027
8	H	0.045
9	H	0.044
10	H	-0.021
11	H	-0.024
12	H	0.028
13	H	0.008
14	H	0.025
15	H	0.021
16	H	0.027
17	H	0.031
18	H	0.030

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

	x	y	z	Total
	0.040	0.032	-0.050	0.072
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.713	-0.091	-0.670
y	-0.091	-39.982	1.052
z	-0.670	1.052	-40.207

Traceless
	x	y	z
x	1.382	-0.091	-0.670
y	-0.091	-0.522	1.052
z	-0.670	1.052	-0.860

Polar
3z²-r²	-1.719
x²-y²	1.270
xy	-0.091
xz	-0.670
yz	1.052

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

	x	y	z
x	14.790	-0.140	-0.899
y	-0.140	9.091	0.706
z	-0.899	0.706	8.644

<r²> (average value of r²) Å²

<r²>	299.289
(<r²>)^1/2	17.300

	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)-2-Hexene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)