CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-235.739101
Energy at 298.15K
HF Energy	-235.739101
Nuclear repulsion energy	243.966617

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3093	17.33
2	A'	3162	3011	6.84
3	A'	3150	3000	21.89
4	A'	3142	2992	24.54
5	A'	3132	2983	65.64
6	A'	3059	2912	26.68
7	A'	3058	2912	15.44
8	A'	3053	2907	17.21
9	A'	1744	1661	21.46
10	A'	1520	1447	9.44
11	A'	1513	1440	9.67
12	A'	1496	1425	14.22
13	A'	1457	1387	0.79
14	A'	1422	1354	5.24
15	A'	1412	1345	10.52
16	A'	1347	1283	3.34
17	A'	1320	1256	0.16
18	A'	1192	1135	1.33
19	A'	1110	1057	8.94
20	A'	1002	954	1.40
21	A'	973	926	0.48
22	A'	918	874	1.51
23	A'	747	711	1.04
24	A'	522	497	1.00
25	A'	441	420	0.70
26	A'	335	319	0.21
27	A'	276	262	0.51
28	A'	271	258	0.06
29	A"	3141	2991	15.29
30	A"	3129	2980	0.73
31	A"	3117	2968	18.74
32	A"	3054	2908	25.43
33	A"	1504	1432	0.00
34	A"	1493	1422	1.44
35	A"	1479	1408	11.29
36	A"	1399	1332	9.12
37	A"	1341	1277	1.50
38	A"	1138	1083	2.54
39	A"	1060	1009	0.04
40	A"	967	921	0.14
41	A"	947	902	49.62
42	A"	928	884	0.71
43	A"	751	715	0.91
44	A"	554	527	9.60
45	A"	263	250	0.07
46	A"	211	201	0.65
47	A"	138	132	0.17
48	A"	48i	46i	0.21

Unscaled Zero Point Vibrational Energy (zpe) 36292.1 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 34557.3 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 M06-2X/6-31+G**

A	B	C
0.14801	0.08365	0.08267

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-1.821	0.000
C2	-0.065	-0.818	0.000
C3	-0.526	0.627	0.000
C4	1.421	-1.076	0.000
C5	-0.065	1.371	1.260
C6	-0.065	1.371	-1.260
H7	-0.627	-2.860	0.000
H8	-2.017	-1.634	0.000
H9	-1.623	0.611	0.000
H10	1.630	-2.148	0.000
H11	1.900	-0.637	-0.881
H12	1.900	-0.637	0.881
H13	-0.503	2.373	1.292
H14	-0.364	0.836	2.166
H15	1.024	1.487	1.274
H16	-0.503	2.373	-1.292
H17	-0.364	0.836	-2.166
H18	1.024	1.487	-1.274

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3359	2.4842	2.4818	3.5431	3.5431	1.0867	1.0867	2.5253	2.5975	3.2072	3.2072	4.4115	3.4776	4.0566	4.4115	3.4776	4.0566
C2	1.3359		1.5168	1.5078	2.5253	2.5253	2.1180	2.1157	2.1149	2.1547	2.1614	2.1614	3.4706	2.7418	2.8503	3.4706	2.7418	2.8503
C3	2.4842	1.5168		2.5868	1.5340	1.5340	3.4884	2.7078	1.0974	3.5145	2.8743	2.8743	2.1723	2.1825	2.1833	2.1723	2.1825	2.1833
C4	2.4818	1.5078	2.5868		3.1276	3.1276	2.7155	3.4826	3.4807	1.0922	1.0956	1.0956	4.1556	3.3961	2.8903	4.1556	3.3961	2.8903
C5	3.5431	2.5253	1.5340	3.1276		2.5198	4.4498	3.7978	2.1431	4.1041	3.5322	2.8346	1.0947	1.0941	1.0954	2.7763	3.4806	2.7605
C6	3.5431	2.5253	1.5340	3.1276	2.5198		4.4498	3.7978	2.1431	4.1041	2.8346	3.5322	2.7763	3.4806	2.7605	1.0947	1.0941	1.0954
H7	1.0867	2.1180	3.4884	2.7155	4.4498	4.4498		1.8538	3.6117	2.3666	3.4795	3.4795	5.3918	4.2919	4.8218	5.3918	4.2919	4.8218
H8	1.0867	2.1157	2.7078	3.4826	3.7978	3.7978	1.8538		2.2793	3.6834	4.1372	4.1372	4.4739	3.6775	4.5401	4.4739	3.6775	4.5401
H9	2.5253	2.1149	1.0974	3.4807	2.1431	2.1431	3.6117	2.2793		4.2664	3.8409	3.8409	2.4553	2.5160	3.0660	2.4553	2.5160	3.0660
H10	2.5975	2.1547	3.5145	1.0922	4.1041	4.1041	2.3666	3.6834	4.2664		1.7705	1.7705	5.1637	4.1920	3.8999	5.1637	4.1920	3.8999
H11	3.2072	2.1614	2.8743	1.0956	3.5322	2.8346	3.4795	4.1372	3.8409	1.7705		1.7627	4.4224	4.0722	3.1505	3.8735	2.9909	2.3311
H12	3.2072	2.1614	2.8743	1.0956	2.8346	3.5322	3.4795	4.1372	3.8409	1.7705	1.7627		3.8735	2.9909	2.3311	4.4224	4.0722	3.1505
H13	4.4115	3.4706	2.1723	4.1556	1.0947	2.7763	5.3918	4.4739	2.4553	5.1637	4.4224	3.8735		1.7745	1.7654	2.5834	3.7870	3.1143
H14	3.4776	2.7418	2.1825	3.3961	1.0941	3.4806	4.2919	3.6775	2.5160	4.1920	4.0722	2.9909	1.7745		1.7740	3.7870	4.3328	3.7666
H15	4.0566	2.8503	2.1833	2.8903	1.0954	2.7605	4.8218	4.5401	3.0660	3.8999	3.1505	2.3311	1.7654	1.7740		3.1143	3.7666	2.5480
H16	4.4115	3.4706	2.1723	4.1556	2.7763	1.0947	5.3918	4.4739	2.4553	5.1637	3.8735	4.4224	2.5834	3.7870	3.1143		1.7745	1.7654
H17	3.4776	2.7418	2.1825	3.3961	3.4806	1.0941	4.2919	3.6775	2.5160	4.1920	2.9909	4.0722	3.7870	4.3328	3.7666	1.7745		1.7740
H18	4.0566	2.8503	2.1833	2.8903	2.7605	1.0954	4.8218	4.5401	3.0660	3.8999	2.3311	3.1505	3.1143	3.7666	2.5480	1.7654	1.7740

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	120.984	C1	C2	C4	121.441
C2	C1	H7	121.579	C2	C1	H8	121.354
C2	C3	C5	111.738	C2	C3	C6	111.738
C2	C3	H9	106.900	C2	C4	H10	110.926
C2	C4	H11	111.261	C2	C4	H12	111.261
C3	C2	C4	117.575	C3	C5	H13	110.342
C3	C5	H14	111.182	C3	C5	H15	111.179
C3	C6	H16	110.342	C3	C6	H17	111.182
C3	C6	H18	111.179	C5	C3	C6	110.433
C5	C3	H9	107.908	C6	C3	H9	107.908
H7	C1	H8	117.067	H10	C4	H11	108.053
H10	C4	H12	108.053	H11	C4	H12	107.121
H13	C5	H14	108.329	H13	C5	H15	107.437
H14	C5	H15	108.241	H16	C6	H17	108.329
H16	C6	H18	107.437	H17	C6	H18	108.241

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.407
2	C	0.115
3	C	-0.019
4	C	-0.560
5	C	-0.509
6	C	-0.509
7	H	0.138
8	H	0.138
9	H	0.142
10	H	0.159
11	H	0.170
12	H	0.170
13	H	0.158
14	H	0.168
15	H	0.160
16	H	0.158
17	H	0.168
18	H	0.160

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

	x	y	z	Total
	0.276	0.408	0.000	0.492
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.547	-0.808	0.000
y	-0.808	-40.189	0.000
z	0.000	0.000	-42.372

Traceless
	x	y	z
x	1.733	-0.808	0.000
y	-0.808	0.771	0.000
z	0.000	0.000	-2.504

Polar
3z²-r²	-5.008
x²-y²	0.642
xy	-0.808
xz	0.000
yz	0.000

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

	x	y	z
x	10.666	0.903	0.000
y	0.903	12.023	0.000
z	0.000	0.000	9.338

<r²> (average value of r²) Å²

<r²>	190.570
(<r²>)^1/2	13.805

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

using model chemistry: M06-2X/6-31+G**

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: M06-2X/6-31+G**

States and conformations

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