CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-235.746641
Energy at 298.15K	-235.758760
HF Energy	-235.746641
Nuclear repulsion energy	244.759875

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3099	26.07
2	A'	3150	3020	20.56
3	A'	3145	3014	23.93
4	A'	3137	3007	30.55
5	A'	3129	2999	90.62
6	A'	3059	2932	36.48
7	A'	3056	2929	6.33
8	A'	3052	2925	20.15
9	A'	1740	1668	18.37
10	A'	1530	1467	10.58
11	A'	1524	1461	9.55
12	A'	1507	1445	13.74
13	A'	1459	1399	1.75
14	A'	1426	1367	5.58
15	A'	1413	1354	10.71
16	A'	1351	1295	2.92
17	A'	1321	1266	0.04
18	A'	1195	1145	2.15
19	A'	1114	1068	10.97
20	A'	1003	962	1.72
21	A'	970	930	0.57
22	A'	917	879	1.82
23	A'	743	712	1.22
24	A'	517	495	1.21
25	A'	431	413	0.88
26	A'	325	311	0.16
27	A'	263	252	0.07
28	A'	260	249	0.52
29	A"	3135	3006	21.03
30	A"	3125	2996	0.72
31	A"	3108	2979	29.44
32	A"	3054	2927	27.79
33	A"	1514	1451	0.11
34	A"	1504	1442	1.09
35	A"	1487	1425	12.32
36	A"	1404	1346	8.37
37	A"	1348	1292	1.37
38	A"	1140	1093	2.49
39	A"	1063	1019	0.19
40	A"	972	932	0.16
41	A"	930	891	6.59
42	A"	918	880	40.30
43	A"	747	716	0.91
44	A"	551	528	9.34
45	A"	256	245	0.05
46	A"	209	201	0.65
47	A"	135	130	0.05
48	A"	9	9	0.17

Unscaled Zero Point Vibrational Energy (zpe) 36288.4 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 34786.1 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 B1B95/6-311G*

A	B	C
0.14925	0.08405	0.08311

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-1.811	0.000
C2	-0.064	-0.815	0.000
C3	-0.520	0.626	0.000
C4	1.412	-1.083	0.000
C5	-0.064	1.369	1.254
C6	-0.064	1.369	-1.254
H7	-0.634	-2.850	0.000
H8	-2.013	-1.624	0.000
H9	-1.614	0.612	0.000
H10	1.618	-2.152	0.000
H11	1.900	-0.651	-0.877
H12	1.900	-0.651	0.877
H13	-0.495	2.371	1.284
H14	-0.369	0.844	2.161
H15	1.021	1.483	1.280
H16	-0.495	2.371	-1.284
H17	-0.369	0.844	-2.161
H18	1.021	1.483	-1.280

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3294	2.4733	2.4665	3.5297	3.5297	1.0842	1.0843	2.5132	2.5853	3.1951	3.1951	4.3975	3.4713	4.0441	4.3975	3.4713	4.0441
C2	1.3294		1.5112	1.4997	2.5185	2.5185	2.1125	2.1101	2.1067	2.1484	2.1571	2.1571	3.4621	2.7415	2.8458	3.4621	2.7415	2.8458
C3	2.4733	1.5112		2.5786	1.5274	1.5274	3.4769	2.7000	1.0942	3.5050	2.8727	2.8727	2.1669	2.1770	2.1791	2.1669	2.1770	2.1791
C4	2.4665	1.4997	2.5786		3.1243	3.1243	2.7028	3.4671	3.4677	1.0891	1.0926	1.0926	4.1488	3.3989	2.8939	4.1488	3.3989	2.8939
C5	3.5297	2.5185	1.5274	3.1243		2.5088	4.4374	3.7850	2.1326	4.0986	3.5322	2.8422	1.0914	1.0906	1.0918	2.7630	3.4686	2.7593
C6	3.5297	2.5185	1.5274	3.1243	2.5088		4.4374	3.7850	2.1326	4.0986	2.8422	3.5322	2.7630	3.4686	2.7593	1.0914	1.0906	1.0918
H7	1.0842	2.1125	3.4769	2.7028	4.4374	4.4374		1.8451	3.5972	2.3570	3.4675	3.4675	5.3777	4.2874	4.8114	5.3777	4.2874	4.8114
H8	1.0843	2.1101	2.7000	3.4671	3.7850	3.7850	1.8451		2.2709	3.6690	4.1264	4.1264	4.4621	3.6692	4.5276	4.4621	3.6692	4.5276
H9	2.5132	2.1067	1.0942	3.4677	2.1326	2.1326	3.5972	2.2709		4.2523	3.8353	3.8353	2.4485	2.5046	3.0565	2.4485	2.5046	3.0565
H10	2.5853	2.1484	3.5050	1.0891	4.0986	4.0986	2.3570	3.6690	4.2523		1.7615	1.7615	5.1548	4.1945	3.9000	5.1548	4.1945	3.9000
H11	3.1951	2.1571	2.8727	1.0926	3.5322	2.8422	3.4675	4.1264	3.8353	1.7615		1.7532	4.4199	4.0753	3.1584	3.8772	3.0053	2.3426
H12	3.1951	2.1571	2.8727	1.0926	2.8422	3.5322	3.4675	4.1264	3.8353	1.7615	1.7532		3.8772	3.0053	2.3426	4.4199	4.0753	3.1584
H13	4.3975	3.4621	2.1669	4.1488	1.0914	2.7630	5.3777	4.4621	2.4485	5.1548	4.4199	3.8772		1.7650	1.7572	2.5681	3.7701	3.1083
H14	3.4713	2.7415	2.1770	3.3989	1.0906	3.4686	4.2874	3.6692	2.5046	4.1945	4.0753	3.0053	1.7650		1.7655	3.7701	4.3215	3.7655
H15	4.0441	2.8458	2.1791	2.8939	1.0918	2.7593	4.8114	4.5276	3.0565	3.9000	3.1584	2.3426	1.7572	1.7655		3.1083	3.7655	2.5597
H16	4.3975	3.4621	2.1669	4.1488	2.7630	1.0914	5.3777	4.4621	2.4485	5.1548	3.8772	4.4199	2.5681	3.7701	3.1083		1.7650	1.7572
H17	3.4713	2.7415	2.1770	3.3989	3.4686	1.0906	4.2874	3.6692	2.5046	4.1945	3.0053	4.0753	3.7701	4.3215	3.7655	1.7650		1.7655
H18	4.0441	2.8458	2.1791	2.8939	2.7593	1.0918	4.8114	4.5276	3.0565	3.9000	2.3426	3.1584	3.1083	3.7655	2.5597	1.7572	1.7655

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	120.946	C1	C2	C4	121.227
C2	C1	H7	121.818	C2	C1	H8	121.571
C2	C3	C5	111.954	C2	C3	C6	111.954
C2	C3	H9	106.821	C2	C4	H10	111.182
C2	C4	H11	111.670	C2	C4	H12	111.670
C3	C2	C4	117.827	C3	C5	H13	110.564
C3	C5	H14	111.423	C3	C5	H15	111.513
C3	C6	H16	110.564	C3	C6	H17	111.423
C3	C6	H18	111.513	C5	C3	C6	110.415
C5	C3	H9	107.723	C6	C3	H9	107.723
H7	C1	H8	116.611	H10	C4	H11	107.688
H10	C4	H12	107.688	H11	C4	H12	106.706
H13	C5	H14	107.978	H13	C5	H15	107.197
H14	C5	H15	107.991	H16	C6	H17	107.978
H16	C6	H18	107.197	H17	C6	H18	107.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.473
2	C	0.141
3	C	-0.331
4	C	-0.716
5	C	-0.638
6	C	-0.638
7	H	0.203
8	H	0.204
9	H	0.221
10	H	0.228
11	H	0.233
12	H	0.233
13	H	0.221
14	H	0.229
15	H	0.216
16	H	0.221
17	H	0.229
18	H	0.216

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

	x	y	z	Total
	0.244	0.350	0.000	0.426
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.985	-0.744	0.000
y	-0.744	-39.626	0.000
z	0.000	0.000	-41.818

Traceless
	x	y	z
x	1.737	-0.744	0.000
y	-0.744	0.776	0.000
z	0.000	0.000	-2.512

Polar
3z²-r²	-5.025
x²-y²	0.641
xy	-0.744
xz	0.000
yz	0.000

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

	x	y	z
x	10.212	0.831	0.000
y	0.831	11.553	0.000
z	0.000	0.000	8.442

<r²> (average value of r²) Å²

<r²>	189.357
(<r²>)^1/2	13.761

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

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

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