CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.529167
Energy at 298.15K	-235.541223
HF Energy	-235.529167
Nuclear repulsion energy	242.186152

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 PBEPBEultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3136	20.42
2	A'	3065	3046	13.05
3	A'	3061	3042	21.52
4	A'	3053	3035	26.82
5	A'	3043	3025	68.22
6	A'	2968	2950	38.13
7	A'	2965	2947	3.89
8	A'	2959	2941	20.06
9	A'	1657	1647	24.60
10	A'	1438	1429	9.10
11	A'	1432	1423	5.64
12	A'	1419	1410	14.70
13	A'	1384	1376	0.05
14	A'	1345	1337	3.43
15	A'	1338	1330	9.86
16	A'	1280	1272	2.76
17	A'	1260	1252	0.04
18	A'	1139	1132	1.87
19	A'	1064	1057	9.78
20	A'	964	958	1.54
21	A'	935	930	1.22
22	A'	884	878	1.67
23	A'	720	716	1.35
24	A'	506	503	1.00
25	A'	430	428	0.91
26	A'	322	320	0.18
27	A'	271	269	0.53
28	A'	239	238	0.09
29	A"	3052	3033	17.37
30	A"	3039	3021	0.13
31	A"	3019	3001	18.86
32	A"	2963	2945	27.59
33	A"	1422	1414	0.13
34	A"	1413	1405	1.57
35	A"	1400	1392	8.29
36	A"	1322	1314	7.22
37	A"	1280	1272	2.08
38	A"	1091	1084	2.85
39	A"	1008	1002	0.00
40	A"	931	925	0.20
41	A"	887	882	5.95
42	A"	878	872	34.68
43	A"	709	705	1.00
44	A"	535	532	8.99
45	A"	245	244	0.16
46	A"	199	198	0.52
47	A"	169	168	0.10
48	A"	41	41	0.12

Unscaled Zero Point Vibrational Energy (zpe) 34950.3 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 34737.1 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.14606	0.08237	0.08151

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.963	-1.826	0.000
C2	-0.062	-0.821	0.000
C3	-0.516	0.633	0.000
C4	1.423	-1.097	0.000
C5	-0.062	1.381	1.269
C6	-0.062	1.381	-1.269
H7	-0.652	-2.880	0.000
H8	-2.044	-1.627	0.000
H9	-1.625	0.617	0.000
H10	1.625	-2.183	0.000
H11	1.917	-0.657	-0.888
H12	1.917	-0.657	0.888
H13	-0.493	2.400	1.290
H14	-0.387	0.852	2.184
H15	1.039	1.487	1.304
H16	-0.493	2.400	-1.290
H17	-0.387	0.852	-2.184
H18	1.039	1.487	-1.304

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3494	2.4995	2.4942	3.5652	3.5652	1.0988	1.0991	2.5314	2.6119	3.2324	3.2324	4.4441	3.5038	4.0852	4.4441	3.5038	4.0852
C2	1.3494		1.5236	1.5102	2.5421	2.5421	2.1415	2.1391	2.1241	2.1678	2.1756	2.1756	3.4970	2.7706	2.8712	3.4970	2.7706	2.8712
C3	2.4995	1.5236		2.5987	1.5415	1.5415	3.5158	2.7280	1.1092	3.5374	2.8938	2.8938	2.1882	2.1987	2.2022	2.1882	2.1987	2.2022
C4	2.4942	1.5102	2.5987		3.1558	3.1558	2.7350	3.5065	3.4969	1.1041	1.1079	1.1079	4.1913	3.4416	2.9205	4.1913	3.4416	2.9205
C5	3.5652	2.5421	1.5415	3.1558		2.5377	4.4854	3.8195	2.1536	4.1425	3.5675	2.8666	1.1064	1.1056	1.1068	2.7876	3.5081	2.8009
C6	3.5652	2.5421	1.5415	3.1558	2.5377		4.4854	3.8195	2.1536	4.1425	2.8666	3.5675	2.7876	3.5081	2.8009	1.1064	1.1056	1.1068
H7	1.0988	2.1415	3.5158	2.7350	4.4854	4.4854		1.8729	3.6300	2.3807	3.5111	3.5111	5.4382	4.3326	4.8615	5.4382	4.3326	4.8615
H8	1.0991	2.1391	2.7280	3.5065	3.8195	3.8195	1.8729		2.2828	3.7102	4.1733	4.1733	4.5046	3.6964	4.5721	4.5046	3.6964	4.5721
H9	2.5314	2.1241	1.1092	3.4969	2.1536	2.1536	3.6300	2.2828		4.2897	3.8678	3.8678	2.4754	2.5216	3.0915	2.4754	2.5216	3.0915
H10	2.6119	2.1678	3.5374	1.1041	4.1425	4.1425	2.3807	3.7102	4.2897		1.7895	1.7895	5.2110	4.2460	3.9389	5.2110	4.2460	3.9389
H11	3.2324	2.1756	2.8938	1.1079	3.5675	2.8666	3.5111	4.1733	3.8678	1.7895		1.7769	4.4610	4.1261	3.1903	3.9137	3.0437	2.3543
H12	3.2324	2.1756	2.8938	1.1079	2.8666	3.5675	3.5111	4.1733	3.8678	1.7895	1.7769		3.9137	3.0437	2.3543	4.4610	4.1261	3.1903
H13	4.4441	3.4970	2.1882	4.1913	1.1064	2.7876	5.4382	4.5046	2.4754	5.2110	4.4610	3.9137		1.7908	1.7833	2.5797	3.8045	3.1479
H14	3.5038	2.7706	2.1987	3.4416	1.1056	3.5081	4.3326	3.6964	2.5216	4.2460	4.1261	3.0437	1.7908		1.7915	3.8045	4.3677	3.8214
H15	4.0852	2.8712	2.2022	2.9205	1.1068	2.8009	4.8615	4.5721	3.0915	3.9389	3.1903	2.3543	1.7833	1.7915		3.1479	3.8214	2.6085
H16	4.4441	3.4970	2.1882	4.1913	2.7876	1.1064	5.4382	4.5046	2.4754	5.2110	3.9137	4.4610	2.5797	3.8045	3.1479		1.7908	1.7833
H17	3.5038	2.7706	2.1987	3.4416	3.5081	1.1056	4.3326	3.6964	2.5216	4.2460	3.0437	4.1261	3.8045	4.3677	3.8214	1.7908		1.7915
H18	4.0852	2.8712	2.2022	2.9205	2.8009	1.1068	4.8615	4.5721	3.0915	3.9389	2.3543	3.1903	3.1479	3.8214	2.6085	1.7833	1.7915

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	120.798	C1	C2	C4	121.332
C2	C1	H7	121.686	C2	C1	H8	121.428
C2	C3	C5	112.066	C2	C3	C6	112.066
C2	C3	H9	106.504	C2	C4	H10	111.081
C2	C4	H11	111.472	C2	C4	H12	111.472
C3	C2	C4	117.870	C3	C5	H13	110.373
C3	C5	H14	111.249	C3	C5	H15	111.459
C3	C6	H16	110.373	C3	C6	H17	111.249
C3	C6	H18	111.459	C5	C3	C6	110.797
C5	C3	H9	107.552	C6	C3	H9	107.552
H7	C1	H8	116.886	H10	C4	H11	107.995
H10	C4	H12	107.995	H11	C4	H12	106.624
H13	C5	H14	108.105	H13	C5	H15	107.362
H14	C5	H15	108.142	H16	C6	H17	108.105
H16	C6	H18	107.362	H17	C6	H18	108.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.236
2	C	0.386
3	C	-0.135
4	C	0.313
5	C	1.012
6	C	1.012
7	H	-0.711
8	H	-0.719
9	H	-0.549
10	H	-0.330
11	H	-0.093
12	H	-0.093
13	H	-0.255
14	H	-0.231
15	H	-0.178
16	H	-0.255
17	H	-0.231
18	H	-0.178

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

	x	y	z	Total
	0.291	0.440	0.000	0.528
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.844	-0.885	0.000
y	-0.885	-40.694	0.000
z	0.000	0.000	-42.435

Traceless
	x	y	z
x	1.720	-0.885	0.000
y	-0.885	0.445	0.000
z	0.000	0.000	-2.166

Polar
3z²-r²	-4.332
x²-y²	0.850
xy	-0.885
xz	0.000
yz	0.000

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

	x	y	z
x	11.969	0.807	0.000
y	0.807	13.508	0.000
z	0.000	0.000	10.711

<r²> (average value of r²) Å²

<r²>	193.263
(<r²>)^1/2	13.902

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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