CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-235.645338
Energy at 298.15K	-235.636374
HF Energy	-235.873219
Nuclear repulsion energy	243.272610

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3102	19.29
2	A'	3136	3027	10.22
3	A'	3115	3006	23.93
4	A'	3108	2999	27.94
5	A'	3101	2993	72.17
6	A'	3035	2929	28.26
7	A'	3028	2922	4.42
8	A'	3024	2918	21.41
9	A'	1718	1658	14.61
10	A'	1513	1460	5.69
11	A'	1506	1453	4.61
12	A'	1493	1441	9.69
13	A'	1456	1405	0.58
14	A'	1418	1368	1.23
15	A'	1407	1358	5.64
16	A'	1343	1296	4.41
17	A'	1301	1255	0.44
18	A'	1189	1148	2.29
19	A'	1112	1074	10.33
20	A'	1009	974	1.46
21	A'	964	930	1.02
22	A'	898	867	1.30
23	A'	728	703	1.10
24	A'	520	501	0.96
25	A'	441	425	1.13
26	A'	329	318	0.23
27	A'	276	266	0.48
28	A'	253	244	0.07
29	A"	3106	2997	17.70
30	A"	3096	2988	1.58
31	A"	3077	2970	24.06
32	A"	3029	2923	23.43
33	A"	1497	1445	0.13
34	A"	1489	1437	0.63
35	A"	1475	1423	6.17
36	A"	1393	1344	2.45
37	A"	1344	1297	3.58
38	A"	1122	1083	1.99
39	A"	1066	1029	0.69
40	A"	963	929	0.01
41	A"	934	901	28.85
42	A"	926	894	4.61
43	A"	747	721	0.45
44	A"	555	535	5.45
45	A"	255	246	0.02
46	A"	215	207	0.21
47	A"	167	161	0.10
48	A"	48	47	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36069.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34806.8 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 B3LYP/6-31G(2df,p)

A	B	C
0.14724	0.08271	0.08201

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.952	-1.816	0.000
C2	-0.064	-0.821	0.000
C3	-0.517	0.631	0.000
C4	1.419	-1.102	0.000
C5	-0.064	1.381	1.267
C6	-0.064	1.381	-1.267
H7	-0.644	-2.857	0.000
H8	-2.021	-1.628	0.000
H9	-1.614	0.620	0.000
H10	1.614	-2.177	0.000
H11	1.913	-0.671	-0.879
H12	1.913	-0.671	0.879
H13	-0.487	2.391	1.285
H14	-0.390	0.859	2.173
H15	1.025	1.482	1.308
H16	-0.487	2.391	-1.285
H17	-0.390	0.859	-2.173
H18	1.025	1.482	-1.308

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3328	2.4852	2.4761	3.5510	3.5510	1.0859	1.0859	2.5241	2.5913	3.2075	3.2075	4.4230	3.4918	4.0608	4.4230	3.4918	4.0608
C2	1.3328		1.5211	1.5103	2.5403	2.5403	2.1171	2.1166	2.1160	2.1582	2.1691	2.1691	3.4852	2.7659	2.8635	3.4852	2.7659	2.8635
C3	2.4852	1.5211		2.5989	1.5402	1.5402	3.4907	2.7142	1.0970	3.5257	2.8936	2.8936	2.1794	2.1882	2.1937	2.1794	2.1882	2.1937
C4	2.4761	1.5103	2.5989		3.1576	3.1576	2.7092	3.4806	3.4881	1.0928	1.0962	1.0962	4.1817	3.4410	2.9223	4.1817	3.4410	2.9223
C5	3.5510	2.5403	1.5402	3.1576		2.5340	4.4611	3.8063	2.1415	4.1331	3.5670	2.8757	1.0951	1.0943	1.0951	2.7774	3.4940	2.7976
C6	3.5510	2.5403	1.5402	3.1576	2.5340		4.4611	3.8063	2.1415	4.1331	2.8757	3.5670	2.7774	3.4940	2.7976	1.0951	1.0943	1.0951
H7	1.0859	2.1171	3.4907	2.7092	4.4611	4.4611		1.8457	3.6098	2.3587	3.4771	3.4771	5.4054	4.3126	4.8293	5.4054	4.3126	4.8293
H8	1.0859	2.1166	2.7142	3.4806	3.8063	3.8063	1.8457		2.2846	3.6768	4.1431	4.1431	4.4898	3.6837	4.5455	4.4898	3.6837	4.5455
H9	2.5241	2.1160	1.0970	3.4881	2.1415	2.1415	3.6098	2.2846		4.2716	3.8572	3.8572	2.4615	2.5053	3.0691	2.4615	2.5053	3.0691
H10	2.5913	2.1582	3.5257	1.0928	4.1331	4.1331	2.3587	3.6768	4.2716		1.7693	1.7693	5.1899	4.2378	3.9299	5.1899	4.2378	3.9299
H11	3.2075	2.1691	2.8936	1.0962	3.5670	2.8757	3.4771	4.1431	3.8572	1.7693		1.7578	4.4518	4.1178	3.1941	3.9115	3.0526	2.3675
H12	3.2075	2.1691	2.8936	1.0962	2.8757	3.5670	3.4771	4.1431	3.8572	1.7693	1.7578		3.9115	3.0526	2.3675	4.4518	4.1178	3.1941
H13	4.4230	3.4852	2.1794	4.1817	1.0951	2.7774	5.4054	4.4898	2.4615	5.1899	4.4518	3.9115		1.7723	1.7648	2.5709	3.7831	3.1366
H14	3.4918	2.7659	2.1882	3.4410	1.0943	3.4940	4.3126	3.6837	2.5053	4.2378	4.1178	3.0526	1.7723		1.7713	3.7831	4.3451	3.8081
H15	4.0608	2.8635	2.1937	2.9223	1.0951	2.7976	4.8293	4.5455	3.0691	3.9299	3.1941	2.3675	1.7648	1.7713		3.1366	3.8081	2.6154
H16	4.4230	3.4852	2.1794	4.1817	2.7774	1.0951	5.4054	4.4898	2.4615	5.1899	3.9115	4.4518	2.5709	3.7831	3.1366		1.7723	1.7648
H17	3.4918	2.7659	2.1882	3.4410	3.4940	1.0943	4.3126	3.6837	2.5053	4.2378	3.0526	4.1178	3.7831	4.3451	3.8081	1.7723		1.7713
H18	4.0608	2.8635	2.1937	2.9223	2.7976	1.0951	4.8293	4.5455	3.0691	3.9299	2.3675	3.1941	3.1366	3.8081	2.6154	1.7648	1.7713

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	121.012	C1	C2	C4	121.193
C2	C1	H7	121.877	C2	C1	H8	121.854
C2	C3	C5	112.049	C2	C3	C6	112.049
C2	C3	H9	106.694	C2	C4	H10	110.878
C2	C4	H11	111.594	C2	C4	H12	111.594
C3	C2	C4	117.796	C3	C5	H13	110.400
C3	C5	H14	111.198	C3	C5	H15	111.605
C3	C6	H16	110.400	C3	C6	H17	111.198
C3	C6	H18	111.605	C5	C3	C6	110.730
C5	C3	H9	107.511	C6	C3	H9	107.511
H7	C1	H8	116.269	H10	C4	H11	107.925
H10	C4	H12	107.925	H11	C4	H12	106.723
H13	C5	H14	108.064	H13	C5	H15	107.403
H14	C5	H15	108.014	H16	C6	H17	108.064
H16	C6	H18	107.403	H17	C6	H18	108.014

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.426
2	C	0.405
3	C	-0.044
4	C	-0.480
5	C	-0.388
6	C	-0.388
7	H	0.098
8	H	0.097
9	H	0.074
10	H	0.120
11	H	0.125
12	H	0.125
13	H	0.111
14	H	0.116
15	H	0.114
16	H	0.111
17	H	0.116
18	H	0.114

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

	x	y	z	Total
	0.275	0.383	0.000	0.472
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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>	191.435
(<r²>)^1/2	13.836

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

using model chemistry: G4

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: G4

States and conformations

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