CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-235.815097
Energy at 298.15K	-235.827357
HF Energy	-235.815097
Nuclear repulsion energy	244.195417

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3100	16.76
2	A'	3163	3019	9.12
3	A'	3153	3010	20.25
4	A'	3145	3003	23.17
5	A'	3137	2995	63.65
6	A'	3059	2920	30.58
7	A'	3057	2918	4.42
8	A'	3052	2914	18.26
9	A'	1739	1660	16.43
10	A'	1514	1446	7.00
11	A'	1507	1438	6.41
12	A'	1492	1425	11.88
13	A'	1455	1389	0.92
14	A'	1416	1352	2.84
15	A'	1406	1343	7.92
16	A'	1343	1282	3.57
17	A'	1315	1255	0.24
18	A'	1194	1140	2.22
19	A'	1112	1062	11.77
20	A'	1005	959	1.66
21	A'	975	931	0.91
22	A'	914	872	1.69
23	A'	742	708	1.34
24	A'	519	496	1.20
25	A'	437	417	1.00
26	A'	328	313	0.26
27	A'	274	262	0.46
28	A'	255	244	0.07
29	A"	3143	3001	15.95
30	A"	3133	2991	0.19
31	A"	3115	2974	19.54
32	A"	3055	2917	23.71
33	A"	1498	1430	0.16
34	A"	1488	1421	0.77
35	A"	1474	1407	8.13
36	A"	1392	1329	5.12
37	A"	1345	1284	2.22
38	A"	1137	1085	1.79
39	A"	1066	1017	0.58
40	A"	969	925	0.16
41	A"	934	892	34.30
42	A"	925	883	2.57
43	A"	749	715	0.56
44	A"	556	531	6.29
45	A"	257	245	0.02
46	A"	212	203	0.31
47	A"	164	156	0.12
48	A"	41	39	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36303.1 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 34658.6 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.14847	0.08355	0.08275

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.949	-1.810	0.000
C2	-0.064	-0.816	0.000
C3	-0.517	0.629	0.000
C4	1.414	-1.093	0.000
C5	-0.064	1.373	1.260
C6	-0.064	1.373	-1.260
H7	-0.638	-2.850	0.000
H8	-2.017	-1.622	0.000
H9	-1.613	0.615	0.000
H10	1.611	-2.166	0.000
H11	1.905	-0.661	-0.878
H12	1.905	-0.661	0.878
H13	-0.488	2.381	1.282
H14	-0.383	0.850	2.165
H15	1.025	1.477	1.295
H16	-0.488	2.381	-1.282
H17	-0.383	0.850	-2.165
H18	1.025	1.477	-1.295

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3308	2.4767	2.4687	3.5359	3.5359	1.0851	1.0851	2.5141	2.5839	3.1990	3.1990	4.4066	3.4760	4.0467	4.4066	3.4760	4.0467
C2	1.3308		1.5141	1.5029	2.5257	2.5257	2.1136	2.1128	2.1086	2.1508	2.1610	2.1610	3.4702	2.7504	2.8495	3.4702	2.7504	2.8495
C3	2.4767	1.5141		2.5861	1.5319	1.5319	3.4808	2.7044	1.0961	3.5122	2.8803	2.8803	2.1710	2.1803	2.1848	2.1710	2.1803	2.1848
C4	2.4687	1.5029	2.5861		3.1381	3.1381	2.7018	3.4712	3.4745	1.0913	1.0949	1.0949	4.1619	3.4187	2.9034	4.1619	3.4187	2.9034
C5	3.5359	2.5257	1.5319	3.1381		2.5200	4.4442	3.7907	2.1359	4.1127	3.5470	2.8558	1.0937	1.0929	1.0940	2.7670	3.4793	2.7794
C6	3.5359	2.5257	1.5319	3.1381	2.5200		4.4442	3.7907	2.1359	4.1127	2.8558	3.5470	2.7670	3.4793	2.7794	1.0937	1.0929	1.0940
H7	1.0851	2.1136	3.4808	2.7018	4.4442	4.4442		1.8466	3.5990	2.3511	3.4688	3.4688	5.3875	4.2944	4.8130	5.3875	4.2944	4.8130
H8	1.0851	2.1128	2.7044	3.4712	3.7907	3.7907	1.8466		2.2723	3.6685	4.1322	4.1322	4.4719	3.6694	4.5309	4.4719	3.6694	4.5309
H9	2.5141	2.1086	1.0961	3.4745	2.1359	2.1359	3.5990	2.2723		4.2570	3.8431	3.8431	2.4549	2.5008	3.0622	2.4549	2.5008	3.0622
H10	2.5839	2.1508	3.5122	1.0913	4.1127	4.1127	2.3511	3.6685	4.2570		1.7672	1.7672	5.1690	4.2140	3.9102	5.1690	4.2140	3.9102
H11	3.1990	2.1610	2.8803	1.0949	3.5470	2.8558	3.4688	4.1322	3.8431	1.7672		1.7561	4.4316	4.0958	3.1727	3.8907	3.0285	2.3488
H12	3.1990	2.1610	2.8803	1.0949	2.8558	3.5470	3.4688	4.1322	3.8431	1.7672	1.7561		3.8907	3.0285	2.3488	4.4316	4.0958	3.1727
H13	4.4066	3.4702	2.1710	4.1619	1.0937	2.7670	5.3875	4.4719	2.4549	5.1690	4.4316	3.8907		1.7703	1.7623	2.5636	3.7728	3.1220
H14	3.4760	2.7504	2.1803	3.4187	1.0929	3.4793	4.2944	3.6694	2.5008	4.2140	4.0958	3.0285	1.7703		1.7695	3.7728	4.3298	3.7879
H15	4.0467	2.8495	2.1848	2.9034	1.0940	2.7794	4.8130	4.5309	3.0622	3.9102	3.1727	2.3488	1.7623	1.7695		3.1220	3.7879	2.5907
H16	4.4066	3.4702	2.1710	4.1619	2.7670	1.0937	5.3875	4.4719	2.4549	5.1690	3.8907	4.4316	2.5636	3.7728	3.1220		1.7703	1.7623
H17	3.4760	2.7504	2.1803	3.4187	3.4793	1.0929	4.2944	3.6694	2.5008	4.2140	3.0285	4.0958	3.7728	4.3298	3.7879	1.7703		1.7695
H18	4.0467	2.8495	2.1848	2.9034	2.7794	1.0940	4.8130	4.5309	3.0622	3.9102	2.3488	3.1727	3.1220	3.7879	2.5907	1.7623	1.7695

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	120.922	C1	C2	C4	121.074
C2	C1	H7	121.727	C2	C1	H8	121.653
C2	C3	C5	112.032	C2	C3	C6	112.032
C2	C3	H9	106.676	C2	C4	H10	111.011
C2	C4	H11	111.621	C2	C4	H12	111.621
C3	C2	C4	118.004	C3	C5	H13	110.446
C3	C5	H14	111.231	C3	C5	H15	111.524
C3	C6	H16	110.446	C3	C6	H17	111.231
C3	C6	H18	111.524	C5	C3	C6	110.673
C5	C3	H9	107.570	C6	C3	H9	107.570
H7	C1	H8	116.620	H10	C4	H11	107.869
H10	C4	H12	107.869	H11	C4	H12	106.636
H13	C5	H14	108.123	H13	C5	H15	107.331
H14	C5	H15	108.030	H16	C6	H17	108.123
H16	C6	H18	107.331	H17	C6	H18	108.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.470
2	C	0.357
3	C	-0.104
4	C	-0.536
5	C	-0.456
6	C	-0.456
7	H	0.128
8	H	0.127
9	H	0.111
10	H	0.148
11	H	0.151
12	H	0.151
13	H	0.140
14	H	0.146
15	H	0.140
16	H	0.140
17	H	0.146
18	H	0.140

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

	x	y	z	Total
	0.276	0.391	0.000	0.479
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.293	-0.699	0.000
y	-0.699	-38.976	0.000
z	0.000	0.000	-40.672

Traceless
	x	y	z
x	1.531	-0.699	0.000
y	-0.699	0.506	0.000
z	0.000	0.000	-2.037

Polar
3z²-r²	-4.075
x²-y²	0.683
xy	-0.699
xz	0.000
yz	0.000

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

	x	y	z
x	9.867	0.745	0.000
y	0.745	11.201	0.000
z	0.000	0.000	8.054

<r²> (average value of r²) Å²

<r²>	189.664
(<r²>)^1/2	13.772

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

using model chemistry: mPW1PW91/6-31G(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: mPW1PW91/6-31G(2df,p)

States and conformations

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