CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-235.765750
Energy at 298.15K	-235.777997
HF Energy	-235.765750
Nuclear repulsion energy	243.420723

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3099	21.72
2	A'	3160	3023	12.28
3	A'	3143	3007	25.12
4	A'	3137	3001	25.74
5	A'	3129	2994	75.17
6	A'	3056	2924	31.87
7	A'	3049	2917	2.29
8	A'	3046	2914	26.38
9	A'	1737	1662	14.64
10	A'	1538	1471	9.11
11	A'	1531	1465	6.22
12	A'	1517	1451	11.17
13	A'	1472	1408	0.89
14	A'	1439	1377	3.22
15	A'	1430	1369	7.81
16	A'	1356	1297	4.29
17	A'	1321	1264	0.43
18	A'	1200	1148	2.69
19	A'	1121	1072	13.18
20	A'	1015	971	1.67
21	A'	976	934	0.68
22	A'	913	874	1.75
23	A'	739	707	1.30
24	A'	522	499	1.34
25	A'	440	421	0.87
26	A'	330	315	0.25
27	A'	276	264	0.49
28	A'	259	248	0.05
29	A"	3135	3000	19.66
30	A"	3125	2989	0.72
31	A"	3106	2971	24.66
32	A"	3051	2919	25.70
33	A"	1522	1457	0.13
34	A"	1514	1449	0.87
35	A"	1500	1435	9.60
36	A"	1416	1355	5.07
37	A"	1355	1296	2.15
38	A"	1138	1089	1.72
39	A"	1075	1028	1.13
40	A"	974	932	0.11
41	A"	937	896	5.59
42	A"	921	881	39.22
43	A"	745	713	0.52
44	A"	554	530	6.95
45	A"	258	247	0.01
46	A"	215	205	0.42
47	A"	164	157	0.18
48	A"	43	41	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36419.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34842.1 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 B3PW91/6-31G*

A	B	C
0.14762	0.08296	0.08214

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	-1.815	0.000
C2	-0.063	-0.818	0.000
C3	-0.516	0.631	0.000
C4	1.417	-1.101	0.000
C5	-0.063	1.378	1.263
C6	-0.063	1.378	-1.263
H7	-0.648	-2.859	0.000
H8	-2.026	-1.624	0.000
H9	-1.614	0.621	0.000
H10	1.613	-2.177	0.000
H11	1.912	-0.671	-0.880
H12	1.912	-0.671	0.880
H13	-0.488	2.389	1.283
H14	-0.386	0.856	2.170
H15	1.028	1.482	1.302
H16	-0.488	2.389	-1.283
H17	-0.386	0.856	-2.170
H18	1.028	1.482	-1.302

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3369	2.4853	2.4768	3.5477	3.5477	1.0881	1.0881	2.5233	2.5927	3.2094	3.2094	4.4200	3.4879	4.0609	4.4200	3.4879	4.0609
C2	1.3369		1.5189	1.5068	2.5340	2.5340	2.1225	2.1218	2.1161	2.1575	2.1674	2.1674	3.4807	2.7600	2.8592	3.4807	2.7600	2.8592
C3	2.4853	1.5189		2.5953	1.5356	1.5356	3.4927	2.7146	1.0988	3.5240	2.8922	2.8922	2.1764	2.1856	2.1909	2.1764	2.1856	2.1909
C4	2.4768	1.5068	2.5953		3.1515	3.1515	2.7121	3.4825	3.4862	1.0942	1.0976	1.0976	4.1778	3.4337	2.9180	4.1778	3.4337	2.9180
C5	3.5477	2.5340	1.5356	3.1515		2.5260	4.4599	3.8032	2.1392	4.1287	3.5629	2.8717	1.0965	1.0956	1.0965	2.7723	3.4878	2.7891
C6	3.5477	2.5340	1.5356	3.1515	2.5260		4.4599	3.8032	2.1392	4.1287	2.8717	3.5629	2.7723	3.4878	2.7891	1.0965	1.0956	1.0965
H7	1.0881	2.1225	3.4927	2.7121	4.4599	4.4599		1.8500	3.6112	2.3612	3.4807	3.4807	5.4048	4.3101	4.8314	5.4048	4.3101	4.8314
H8	1.0881	2.1218	2.7146	3.4825	3.8032	3.8032	1.8500		2.2825	3.6803	4.1462	4.1462	4.4854	3.6810	4.5461	4.4854	3.6810	4.5461
H9	2.5233	2.1161	1.0988	3.4862	2.1392	2.1392	3.6112	2.2825		4.2712	3.8573	3.8573	2.4582	2.5047	3.0688	2.4582	2.5047	3.0688
H10	2.5927	2.1575	3.5240	1.0942	4.1287	4.1287	2.3612	3.6803	4.2712		1.7703	1.7703	5.1875	4.2316	3.9274	5.1875	4.2316	3.9274
H11	3.2094	2.1674	2.8922	1.0976	3.5629	2.8717	3.4807	4.1462	3.8573	1.7703		1.7607	4.4502	4.1133	3.1901	3.9096	3.0458	2.3649
H12	3.2094	2.1674	2.8922	1.0976	2.8717	3.5629	3.4807	4.1462	3.8573	1.7703	1.7607		3.9096	3.0458	2.3649	4.4502	4.1133	3.1901
H13	4.4200	3.4807	2.1764	4.1778	1.0965	2.7723	5.4048	4.4854	2.4582	5.1875	4.4502	3.9096		1.7741	1.7667	2.5666	3.7799	3.1310
H14	3.4879	2.7600	2.1856	3.4337	1.0956	3.4878	4.3101	3.6810	2.5047	4.2316	4.1133	3.0458	1.7741		1.7736	3.7799	4.3404	3.8008
H15	4.0609	2.8592	2.1909	2.9180	1.0965	2.7891	4.8314	4.5461	3.0688	3.9274	3.1901	2.3649	1.7667	1.7736		3.1310	3.8008	2.6036
H16	4.4200	3.4807	2.1764	4.1778	2.7723	1.0965	5.4048	4.4854	2.4582	5.1875	3.9096	4.4502	2.5666	3.7799	3.1310		1.7741	1.7667
H17	3.4879	2.7600	2.1856	3.4337	3.4878	1.0956	4.3101	3.6810	2.5047	4.2316	3.0458	4.1133	3.7799	4.3404	3.8008	1.7741		1.7736
H18	4.0609	2.8592	2.1909	2.9180	2.7891	1.0965	4.8314	4.5461	3.0688	3.9274	2.3649	3.1901	3.1310	3.8008	2.6036	1.7667	1.7736

picture of 2,3-dimethylbut-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.844	C1	C2	C4	121.023
C2	C1	H7	121.816	C2	C1	H8	121.742
C2	C3	C5	112.118	C2	C3	C6	112.118
C2	C3	H9	106.778	C2	C4	H10	111.095
C2	C4	H11	111.689	C2	C4	H12	111.689
C3	C2	C4	118.133	C3	C5	H13	110.448
C3	C5	H14	111.230	C3	C5	H15	111.600
C3	C6	H16	110.448	C3	C6	H17	111.230
C3	C6	H18	111.600	C5	C3	C6	110.672
C5	C3	H9	107.425	C6	C3	H9	107.425
H7	C1	H8	116.442	H10	C4	H11	107.738
H10	C4	H12	107.738	H11	C4	H12	106.660
H13	C5	H14	108.054	H13	C5	H15	107.340
H14	C5	H15	108.009	H16	C6	H17	108.054
H16	C6	H18	107.340	H17	C6	H18	108.009

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.453
2	C	0.233
3	C	-0.189
4	C	-0.583
5	C	-0.509
6	C	-0.509
7	H	0.153
8	H	0.155
9	H	0.159
10	H	0.177
11	H	0.178
12	H	0.178
13	H	0.166
14	H	0.174
15	H	0.164
16	H	0.166
17	H	0.174
18	H	0.164

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

	x	y	z	Total
	0.281	0.383	0.000	0.475
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.349	-0.678	0.000
y	-0.678	-39.011	0.000
z	0.000	0.000	-40.865

Traceless
	x	y	z
x	1.590	-0.678	0.000
y	-0.678	0.596	0.000
z	0.000	0.000	-2.185

Polar
3z²-r²	-4.371
x²-y²	0.663
xy	-0.678
xz	0.000
yz	0.000

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

	x	y	z
x	9.655	0.799	0.000
y	0.799	10.957	0.000
z	0.000	0.000	7.601

<r²> (average value of r²) Å²

<r²>	190.870
(<r²>)^1/2	13.816

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)

using model chemistry: B3PW91/6-31G*

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 (2,3-dimethylbut-1-ene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)