CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-235.852253
Energy at 298.15K	-235.864247
Nuclear repulsion energy	237.616963

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3015	39.94
2	A	3129	3008	26.74
3	A	3113	2993	6.01
4	A	3110	2991	31.60
5	A	3105	2986	34.11
6	A	3072	2954	20.31
7	A	3065	2947	17.03
8	A	3065	2947	14.70
9	A	3036	2920	30.61
10	A	3026	2910	21.19
11	A	3021	2905	47.21
12	A	3006	2891	32.41
13	A	1742	1675	2.29
14	A	1501	1443	4.11
15	A	1495	1437	9.48
16	A	1489	1432	3.92
17	A	1481	1425	9.52
18	A	1479	1422	9.96
19	A	1474	1418	3.11
20	A	1467	1411	0.55
21	A	1415	1360	4.08
22	A	1410	1356	4.14
23	A	1399	1345	2.39
24	A	1370	1318	1.83
25	A	1350	1298	2.50
26	A	1281	1232	0.16
27	A	1236	1188	3.52
28	A	1140	1097	7.95
29	A	1095	1053	5.46
30	A	1087	1045	2.59
31	A	1057	1017	1.21
32	A	1038	999	0.87
33	A	1011	972	4.76
34	A	989	951	8.95
35	A	930	894	1.48
36	A	853	820	12.53
37	A	786	756	1.83
38	A	758	729	1.54
39	A	552	531	5.03
40	A	494	475	3.12
41	A	396	381	0.50
42	A	319	307	0.66
43	A	304	293	0.25
44	A	228	220	0.14
45	A	188	181	1.05
46	A	131	126	0.03
47	A	112	107	0.87
48	A	59	57	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35998.8 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 34616.5 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 B3PW91/cc-pVTZ

A	B	C
0.20916	0.06765	0.05729

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.521	-0.337	0.247
H2	-2.842	-0.837	1.166
H3	-3.207	-0.667	-0.539
H4	-2.667	0.733	0.387
C5	-0.091	1.589	-0.059
H6	-1.098	1.975	0.083
H7	0.335	2.080	-0.940
H8	0.509	1.911	0.797
C9	2.347	-0.330	0.537
H10	2.014	-0.808	1.461
H11	2.554	0.718	0.760
C12	1.297	-0.484	-0.564
H13	1.672	-0.002	-1.476
H14	1.178	-1.544	-0.801
C15	-1.112	-0.703	-0.089
H16	-0.945	-1.767	-0.243
C17	-0.052	0.098	-0.221
H18	3.290	-0.792	0.240

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0945	1.0945	1.0890	3.1158	2.7196	3.9252	3.8128	4.8760	4.7179	5.2082	3.9056	4.5453	4.0294	1.4937	2.1836	2.5506	5.8283
H2	1.0945		1.7523	1.7616	3.8674	3.4817	4.8000	4.3498	5.2512	4.8650	5.6301	4.5000	5.2966	4.5311	2.1417	2.5394	3.2537	6.2015
H3	1.0945	1.7523		1.7637	3.8767	3.4372	4.5001	4.7159	5.6667	5.5924	6.0652	4.5072	5.0119	4.4790	2.1425	2.5322	3.2619	6.5441
H4	1.0890	1.7616	1.7637		2.7509	2.0238	3.5478	3.4120	5.1269	5.0433	5.2335	4.2538	4.7785	4.6235	2.1692	3.1003	2.7592	6.1504
C5	3.1158	3.8674	3.8767	2.7509		1.0881	1.0946	1.0938	3.1585	3.5331	2.9016	2.5444	2.7647	3.4598	2.5091	3.4679	1.5004	4.1455
H6	2.7196	3.4817	3.4372	2.0238	1.0881		1.7640	1.7595	4.1691	4.3959	3.9203	3.4924	3.7430	4.2826	2.6832	3.7593	2.1706	5.1897
H7	3.9252	4.8000	4.5001	3.5478	1.0946	1.7640		1.7534	3.4690	4.1135	3.1084	2.7633	2.5314	3.7226	3.2499	4.1140	2.1435	4.2860
H8	3.8128	4.3498	4.7159	3.4120	1.0938	1.7595	1.7534		2.9094	3.1777	2.3670	2.8647	3.1900	3.8646	3.2010	4.0898	2.1541	3.9178
C9	4.8760	5.2512	5.6667	5.1269	3.1585	4.1691	3.4690	2.9094		1.0919	1.0913	1.5296	2.1485	2.1519	3.5348	3.6757	2.5515	1.0918
H10	4.7179	4.8650	5.5924	5.0433	3.5331	4.3959	4.1135	3.1777	1.0919		1.7643	2.1729	3.0646	2.5214	3.4909	3.5469	2.8137	1.7662
H11	5.2082	5.6301	6.0652	5.2335	2.9016	3.9203	3.1084	2.3670	1.0913	1.7643		2.1856	2.5087	3.0732	4.0222	4.4073	2.8521	1.7591
C12	3.9056	4.5000	4.5072	4.2538	2.5444	3.4924	2.7633	2.8647	1.5296	2.1729	2.1856		1.0970	1.0926	2.4651	2.6034	1.5078	2.1712
H13	4.5453	5.2966	5.0119	4.7785	2.7647	3.7430	2.5314	3.1900	2.1485	3.0646	2.5087	1.0970		1.7536	3.1882	3.3890	2.1339	2.4871
H14	4.0294	4.5311	4.4790	4.6235	3.4598	4.2826	3.7226	3.8646	2.1519	2.5214	3.0732	1.0926	1.7536		2.5414	2.2068	2.1310	2.4713
C15	1.4937	2.1417	2.1425	2.1692	2.5091	2.6832	3.2499	3.2010	3.5348	3.4909	4.0222	2.4651	3.1882	2.5414		1.0883	1.3353	4.4151
H16	2.1836	2.5394	2.5322	3.1003	3.4679	3.7593	4.1140	4.0898	3.6757	3.5469	4.4073	2.6034	3.3890	2.2068	1.0883		2.0680	4.3725
C17	2.5506	3.2537	3.2619	2.7592	1.5004	2.1706	2.1435	2.1541	2.5515	2.8137	2.8521	1.5078	2.1339	2.1310	1.3353	2.0680		3.4885
H18	5.8283	6.2015	6.5441	6.1504	4.1455	5.1897	4.2860	3.9178	1.0918	1.7662	1.7591	2.1712	2.4871	2.4713	4.4151	4.3725	3.4885

picture of (E)-3-methylpent-2-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	H16	114.581	C1	C15	C17	128.647
H2	C1	H3	106.357	H2	C1	H4	107.557
H2	C1	C15	110.735	H3	C1	H4	107.748
H3	C1	C15	110.808	H4	C1	C15	113.324
C5	C17	C12	115.522	C5	C17	C15	124.358
H6	C5	H7	107.832	H6	C5	H8	107.495
H6	C5	C17	113.010	H7	C5	H8	106.498
H7	C5	C17	110.410	H8	C5	C17	111.306
C9	C12	H13	108.648	C9	C12	H14	109.162
C9	C12	C17	114.285	H10	C9	H11	107.826
H10	C9	C12	110.866	H10	C9	H18	107.956
H11	C9	C12	111.919	H11	C9	H18	107.371
C12	C9	H18	110.732	C12	C17	C15	120.118
H13	C12	H14	106.430	H13	C12	C17	108.999
H14	C12	C17	109.025	H16	C15	C17	116.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.259
2	H	0.094
3	H	0.094
4	H	0.086
5	C	-0.272
6	H	0.092
7	H	0.091
8	H	0.095
9	C	-0.277
10	H	0.092
11	H	0.088
12	C	-0.144
13	H	0.083
14	H	0.081
15	C	-0.152
16	H	0.098
17	C	0.020
18	H	0.091

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

	x	y	z	Total
	0.030	0.174	0.014	0.177
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.934	0.205	-0.678
y	0.205	-38.815	0.063
z	-0.678	0.063	-40.941

Traceless
	x	y	z
x	0.944	0.205	-0.678
y	0.205	1.122	0.063
z	-0.678	0.063	-2.066

Polar
3z²-r²	-4.133
x²-y²	-0.119
xy	0.205
xz	-0.678
yz	0.063

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	222.086
(<r²>)^1/2	14.903

All results from a given calculation for C₆H₁₂ ((E)-3-methylpent-2-ene)

using model chemistry: B3PW91/cc-pVTZ

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 ((E)-3-methylpent-2-ene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂ ((E)-3-methylpent-2-ene)