CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-235.747253
Energy at 298.15K	-235.759354
HF Energy	-235.747253
Nuclear repulsion energy	241.346062

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3107	32.52
2	A'	3042	3035	22.63
3	A'	3024	3016	34.67
4	A'	3018	3010	39.82
5	A'	3011	3004	98.66
6	A'	2957	2949	37.93
7	A'	2948	2940	10.83
8	A'	2939	2932	20.27
9	A'	1647	1643	16.20
10	A'	1496	1492	11.31
11	A'	1488	1485	4.70
12	A'	1477	1473	12.47
13	A'	1423	1420	0.54
14	A'	1395	1392	3.20
15	A'	1386	1383	7.03
16	A'	1316	1313	3.79
17	A'	1256	1253	0.52
18	A'	1157	1154	2.71
19	A'	1088	1085	10.23
20	A'	991	989	1.29
21	A'	929	926	1.12
22	A'	867	864	1.32
23	A'	702	700	1.06
24	A'	510	509	0.84
25	A'	435	434	1.02
26	A'	325	325	0.18
27	A'	270	269	0.50
28	A'	247	247	0.01
29	A"	3016	3008	24.40
30	A"	3005	2998	3.51
31	A"	2985	2977	35.73
32	A"	2951	2943	29.14
33	A"	1480	1476	0.03
34	A"	1473	1469	0.95
35	A"	1460	1456	10.42
36	A"	1371	1367	4.46
37	A"	1312	1309	3.02
38	A"	1084	1081	3.17
39	A"	1040	1038	0.65
40	A"	937	934	0.08
41	A"	911	909	0.81
42	A"	873	871	41.98
43	A"	719	717	0.63
44	A"	539	538	8.31
45	A"	246	246	0.08
46	A"	213	212	0.46
47	A"	160	159	0.14
48	A"	52	52	0.15

Unscaled Zero Point Vibrational Energy (zpe) 35140.7 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 35052.9 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 BLYP/6-311G*

A	B	C
0.14499	0.08126	0.08060

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.964	-1.827	0.000
C2	-0.064	-0.828	0.000
C3	-0.516	0.637	0.000
C4	1.428	-1.119	0.000
C5	-0.064	1.394	1.277
C6	-0.064	1.394	-1.277
H7	-0.662	-2.878	0.000
H8	-2.039	-1.633	0.000
H9	-1.619	0.628	0.000
H10	1.622	-2.201	0.000
H11	1.930	-0.692	-0.883
H12	1.930	-0.692	0.883
H13	-0.496	2.406	1.298
H14	-0.388	0.870	2.188
H15	1.030	1.505	1.322
H16	-0.496	2.406	-1.298
H17	-0.388	0.870	-2.188
H18	1.030	1.505	-1.322

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3441	2.5044	2.4946	3.5800	3.5800	1.0930	1.0929	2.5411	2.6124	3.2315	3.2315	4.4526	3.5202	4.1022	4.4526	3.5202	4.1022
C2	1.3441		1.5336	1.5204	2.5635	2.5635	2.1345	2.1332	2.1308	2.1735	2.1850	2.1850	3.5123	2.7888	2.8969	3.5123	2.7888	2.8969
C3	2.5044	1.5336		2.6200	1.5520	1.5520	3.5176	2.7343	1.1033	3.5526	2.9200	2.9200	2.1946	2.2040	2.2117	2.1946	2.2040	2.2117
C4	2.4946	1.5204	2.6200		3.1900	3.1900	2.7314	3.5057	3.5129	1.0984	1.1019	1.1019	4.2214	3.4707	2.9659	4.2214	3.4707	2.9659
C5	3.5800	2.5635	1.5520	3.1900		2.5543	4.4985	3.8341	2.1532	4.1708	3.6045	2.9124	1.1008	1.0999	1.1005	2.8008	3.5196	2.8224
C6	3.5800	2.5635	1.5520	3.1900	2.5543		4.4985	3.8341	2.1532	4.1708	2.9124	3.6045	2.8008	3.5196	2.8224	1.1008	1.0999	1.1005
H7	1.0930	2.1345	3.5176	2.7314	4.4985	4.4985		1.8561	3.6339	2.3820	3.5038	3.5038	5.4435	4.3480	4.8807	5.4435	4.3480	4.8807
H8	1.0929	2.1332	2.7343	3.5057	3.8341	3.8341	1.8561		2.3003	3.7048	4.1741	4.1741	4.5152	3.7120	4.5849	4.5152	3.7120	4.5849
H9	2.5411	2.1308	1.1033	3.5129	2.1532	2.1532	3.6339	2.3003		4.3017	3.8881	3.8881	2.4715	2.5219	3.0879	2.4715	2.5219	3.0879
H10	2.6124	2.1735	3.5526	1.0984	4.1708	4.1708	2.3820	3.7048	4.3017		1.7754	1.7754	5.2341	4.2728	3.9791	5.2341	4.2728	3.9791
H11	3.2315	2.1850	2.9200	1.1019	3.6045	2.9124	3.5038	4.1741	3.8881	1.7754		1.7659	4.4990	4.1527	3.2403	3.9568	3.0850	2.4145
H12	3.2315	2.1850	2.9200	1.1019	2.9124	3.6045	3.5038	4.1741	3.8881	1.7754	1.7659		3.9568	3.0850	2.4145	4.4990	4.1527	3.2403
H13	4.4526	3.5123	2.1946	4.2214	1.1008	2.8008	5.4435	4.5152	2.4715	5.2341	4.4990	3.9568		1.7786	1.7724	2.5966	3.8113	3.1635
H14	3.5202	2.7888	2.2040	3.4707	1.0999	3.5196	4.3480	3.7120	2.5219	4.2728	4.1527	3.0850	1.7786		1.7792	3.8113	4.3759	3.8389
H15	4.1022	2.8969	2.2117	2.9659	1.1005	2.8224	4.8807	4.5849	3.0879	3.9791	3.2403	2.4145	1.7724	1.7792		3.1635	3.8389	2.6444
H16	4.4526	3.5123	2.1946	4.2214	2.8008	1.1008	5.4435	4.5152	2.4715	5.2341	3.9568	4.4990	2.5966	3.8113	3.1635		1.7786	1.7724
H17	3.5202	2.7888	2.2040	3.4707	3.5196	1.0999	4.3480	3.7120	2.5219	4.2728	3.0850	4.1527	3.8113	4.3759	3.8389	1.7786		1.7792
H18	4.1022	2.8969	2.2117	2.9659	2.8224	1.1005	4.8807	4.5849	3.0879	3.9791	2.4145	3.2403	3.1635	3.8389	2.6444	1.7724	1.7792

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	120.841	C1	C2	C4	120.994
C2	C1	H7	121.950	C2	C1	H8	121.823
C2	C3	C5	112.362	C2	C3	C6	112.362
C2	C3	H9	106.674	C2	C4	H10	111.170
C2	C4	H11	111.874	C2	C4	H12	111.874
C3	C2	C4	118.164	C3	C5	H13	110.492
C3	C5	H14	111.285	C3	C5	H15	111.862
C3	C6	H16	110.492	C3	C6	H17	111.285
C3	C6	H18	111.862	C5	C3	C6	110.760
C5	C3	H9	107.159	C6	C3	H9	107.159
H7	C1	H8	116.227	H10	C4	H11	107.578
H10	C4	H12	107.578	H11	C4	H12	106.501
H13	C5	H14	107.847	H13	C5	H15	107.251
H14	C5	H15	107.920	H16	C6	H17	107.847
H16	C6	H18	107.251	H17	C6	H18	107.920

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.440
2	C	0.168
3	C	-0.245
4	C	-0.654
5	C	-0.583
6	C	-0.583
7	H	0.177
8	H	0.178
9	H	0.187
10	H	0.203
11	H	0.207
12	H	0.207
13	H	0.195
14	H	0.202
15	H	0.192
16	H	0.195
17	H	0.202
18	H	0.192

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

	x	y	z	Total
	0.249	0.340	0.000	0.422
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.907	-0.733	0.000
y	-0.733	-40.638	0.000
z	0.000	0.000	-42.566

Traceless
	x	y	z
x	1.695	-0.733	0.000
y	-0.733	0.599	0.000
z	0.000	0.000	-2.294

Polar
3z²-r²	-4.587
x²-y²	0.731
xy	-0.733
xz	0.000
yz	0.000

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

	x	y	z
x	10.682	0.798	0.000
y	0.798	12.125	0.000
z	0.000	0.000	8.840

<r²> (average value of r²) Å²

<r²>	195.097
(<r²>)^1/2	13.968

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

using model chemistry: BLYP/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: BLYP/6-311G*

States and conformations

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