CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-235.786964
Energy at 298.15K	-235.799198
HF Energy	-235.786964
Nuclear repulsion energy	243.758787

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3103	17.73
2	A'	3145	3023	9.86
3	A'	3134	3013	21.36
4	A'	3126	3006	23.74
5	A'	3119	2998	65.50
6	A'	3042	2925	29.80
7	A'	3038	2921	2.26
8	A'	3035	2918	22.92
9	A'	1724	1657	16.08
10	A'	1507	1449	7.11
11	A'	1499	1441	5.80
12	A'	1485	1427	11.55
13	A'	1447	1391	0.79
14	A'	1408	1354	2.50
15	A'	1398	1344	7.62
16	A'	1335	1284	3.65
17	A'	1305	1255	0.26
18	A'	1186	1140	2.27
19	A'	1106	1063	11.67
20	A'	1000	962	1.64
21	A'	968	930	0.99
22	A'	906	872	1.67
23	A'	736	707	1.33
24	A'	517	497	1.17
25	A'	436	419	1.02
26	A'	326	314	0.26
27	A'	273	262	0.48
28	A'	253	244	0.06
29	A"	3125	3004	16.65
30	A"	3114	2994	0.34
31	A"	3095	2976	20.22
32	A"	3038	2921	24.47
33	A"	1490	1433	0.15
34	A"	1481	1424	0.74
35	A"	1466	1410	7.84
36	A"	1384	1330	4.48
37	A"	1337	1286	2.53
38	A"	1128	1084	1.87
39	A"	1060	1019	0.60
40	A"	963	926	0.12
41	A"	928	892	30.43
42	A"	920	885	5.91
43	A"	745	716	0.54
44	A"	553	532	6.17
45	A"	255	245	0.02
46	A"	213	204	0.30
47	A"	163	157	0.13
48	A"	45	43	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36090.8 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 34697.7 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(2df,p)

A	B	C
0.14795	0.08320	0.08243

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-1.812	0.000
C2	-0.064	-0.818	0.000
C3	-0.516	0.630	0.000
C4	1.415	-1.097	0.000
C5	-0.064	1.376	1.263
C6	-0.064	1.376	-1.263
H7	-0.643	-2.854	0.000
H8	-2.021	-1.623	0.000
H9	-1.613	0.616	0.000
H10	1.611	-2.173	0.000
H11	1.909	-0.666	-0.879
H12	1.909	-0.666	0.879
H13	-0.488	2.385	1.284
H14	-0.385	0.853	2.169
H15	1.026	1.480	1.300
H16	-0.488	2.385	-1.284
H17	-0.385	0.853	-2.169
H18	1.026	1.480	-1.300

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3329	2.4805	2.4720	3.5420	3.5420	1.0866	1.0866	2.5174	2.5875	3.2040	3.2040	4.4136	3.4825	4.0546	4.4136	3.4825	4.0546
C2	1.3329		1.5165	1.5051	2.5310	2.5310	2.1171	2.1165	2.1115	2.1543	2.1648	2.1648	3.4765	2.7565	2.8563	3.4765	2.7565	2.8563
C3	2.4805	1.5165		2.5909	1.5347	1.5347	3.4862	2.7091	1.0976	3.5183	2.8866	2.8866	2.1748	2.1841	2.1890	2.1748	2.1841	2.1890
C4	2.4720	1.5051	2.5909		3.1462	3.1462	2.7056	3.4762	3.4800	1.0929	1.0964	1.0964	4.1713	3.4277	2.9130	4.1713	3.4277	2.9130
C5	3.5420	2.5310	1.5347	3.1462		2.5252	4.4522	3.7970	2.1385	4.1220	3.5564	2.8651	1.0952	1.0944	1.0954	2.7718	3.4858	2.7870
C6	3.5420	2.5310	1.5347	3.1462	2.5252		4.4522	3.7970	2.1385	4.1220	2.8651	3.5564	2.7718	3.4858	2.7870	1.0952	1.0944	1.0954
H7	1.0866	2.1171	3.4862	2.7056	4.4522	4.4522		1.8484	3.6037	2.3545	3.4740	3.4740	5.3964	4.3027	4.8229	5.3964	4.3027	4.8229
H8	1.0866	2.1165	2.7091	3.4762	3.7970	3.7970	1.8484		2.2759	3.6736	4.1391	4.1391	4.4788	3.6755	4.5391	4.4788	3.6755	4.5391
H9	2.5174	2.1115	1.0976	3.4800	2.1385	2.1385	3.6037	2.2759		4.2634	3.8503	3.8503	2.4580	2.5037	3.0666	2.4580	2.5037	3.0666
H10	2.5875	2.1543	3.5183	1.0929	4.1220	4.1220	2.3545	3.6736	4.2634		1.7692	1.7692	5.1797	4.2241	3.9211	5.1797	4.2241	3.9211
H11	3.2040	2.1648	2.8866	1.0964	3.5564	2.8651	3.4740	4.1391	3.8503	1.7692		1.7579	4.4425	4.1060	3.1837	3.9016	3.0388	2.3588
H12	3.2040	2.1648	2.8866	1.0964	2.8651	3.5564	3.4740	4.1391	3.8503	1.7692	1.7579		3.9016	3.0388	2.3588	4.4425	4.1060	3.1837
H13	4.4136	3.4765	2.1748	4.1713	1.0952	2.7718	5.3964	4.4788	2.4580	5.1797	4.4425	3.9016		1.7723	1.7645	2.5673	3.7785	3.1289
H14	3.4825	2.7565	2.1841	3.4277	1.0944	3.4858	4.3027	3.6755	2.5037	4.2241	4.1060	3.0388	1.7723		1.7716	3.7785	4.3375	3.7973
H15	4.0546	2.8563	2.1890	2.9130	1.0954	2.7870	4.8229	4.5391	3.0666	3.9211	3.1837	2.3588	1.7645	1.7716		3.1289	3.7973	2.6007
H16	4.4136	3.4765	2.1748	4.1713	2.7718	1.0952	5.3964	4.4788	2.4580	5.1797	3.9016	4.4425	2.5673	3.7785	3.1289		1.7723	1.7645
H17	3.4825	2.7565	2.1841	3.4277	3.4858	1.0944	4.3027	3.6755	2.5037	4.2241	3.0388	4.1060	3.7785	4.3375	3.7973	1.7723		1.7716
H18	4.0546	2.8563	2.1890	2.9130	2.7870	1.0954	4.8229	4.5391	3.0666	3.9211	2.3588	3.1837	3.1289	3.7973	2.6007	1.7645	1.7716

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	120.905	C1	C2	C4	121.031
C2	C1	H7	121.760	C2	C1	H8	121.698
C2	C3	C5	112.093	C2	C3	C6	112.093
C2	C3	H9	106.653	C2	C4	H10	111.040
C2	C4	H11	111.675	C2	C4	H12	111.675
C3	C2	C4	118.064	C3	C5	H13	110.454
C3	C5	H14	111.247	C3	C5	H15	111.578
C3	C6	H16	110.454	C3	C6	H17	111.247
C3	C6	H18	111.578	C5	C3	C6	110.711
C5	C3	H9	107.495	C6	C3	H9	107.495
H7	C1	H8	116.541	H10	C4	H11	107.823
H10	C4	H12	107.823	H11	C4	H12	106.581
H13	C5	H14	108.082	H13	C5	H15	107.313
H14	C5	H15	108.005	H16	C6	H17	108.082
H16	C6	H18	107.313	H17	C6	H18	108.005

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.468
2	C	0.372
3	C	-0.096
4	C	-0.533
5	C	-0.450
6	C	-0.450
7	H	0.124
8	H	0.123
9	H	0.106
10	H	0.145
11	H	0.148
12	H	0.148
13	H	0.136
14	H	0.143
15	H	0.137
16	H	0.136
17	H	0.143
18	H	0.137

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

	x	y	z	Total
	0.279	0.394	0.000	0.482
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.346	-0.706	0.000
y	-0.706	-39.040	0.000
z	0.000	0.000	-40.685

Traceless
	x	y	z
x	1.516	-0.706	0.000
y	-0.706	0.476	0.000
z	0.000	0.000	-1.992

Polar
3z²-r²	-3.984
x²-y²	0.693
xy	-0.706
xz	0.000
yz	0.000

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

	x	y	z
x	9.941	0.738	0.000
y	0.738	11.287	0.000
z	0.000	0.000	8.107

<r²> (average value of r²) Å²

<r²>	190.343
(<r²>)^1/2	13.796

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

using model chemistry: B3PW91/6-31G(2df,p)

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(2df,p)

States and conformations

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