CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-237.043509
Energy at 298.15K	-237.058715
Nuclear repulsion energy	266.226843

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2999	44.49
2	A'	3147	2994	58.15
3	A'	3142	2989	64.18
4	A'	3137	2984	0.19
5	A'	3074	2925	21.80
6	A'	3064	2916	9.87
7	A'	3055	2907	37.01
8	A'	3047	2899	28.66
9	A'	1537	1462	11.22
10	A'	1527	1453	6.68
11	A'	1523	1449	5.86
12	A'	1504	1431	0.02
13	A'	1493	1421	0.04
14	A'	1443	1373	4.70
15	A'	1428	1359	6.71
16	A'	1414	1346	7.59
17	A'	1383	1316	0.22
18	A'	1295	1232	3.62
19	A'	1255	1194	8.05
20	A'	1108	1054	1.92
21	A'	1049	998	2.81
22	A'	1019	969	3.75
23	A'	949	903	1.21
24	A'	893	850	0.22
25	A'	725	690	0.43
26	A'	486	462	0.53
27	A'	407	387	0.02
28	A'	355	338	0.01
29	A'	284	270	0.07
30	A'	258	246	0.02
31	A"	3158	3005	32.48
32	A"	3145	2993	23.37
33	A"	3138	2986	32.22
34	A"	3136	2984	0.55
35	A"	3088	2939	19.38
36	A"	3058	2910	36.11
37	A"	1530	1456	0.00
38	A"	1518	1445	10.70
39	A"	1501	1428	0.18
40	A"	1494	1422	0.25
41	A"	1413	1345	10.36
42	A"	1348	1282	0.54
43	A"	1261	1199	1.48
44	A"	1112	1058	0.41
45	A"	1007	958	0.50
46	A"	963	916	0.03
47	A"	952	906	0.44
48	A"	790	752	2.93
49	A"	419	398	0.02
50	A"	337	320	0.02
51	A"	295	281	0.00
52	A"	257	245	0.00
53	A"	219	208	0.01
54	A"	94	89	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41691.0 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 39669.0 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**

A	B	C
0.14364	0.08338	0.08308

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.032	-2.178	0.000
C2	0.821	-0.872	0.000
C3	0.000	0.434	0.000
C4	0.984	1.610	0.000
C5	-0.880	0.524	1.251
C6	-0.880	0.524	-1.251
H7	0.453	2.567	0.000
H8	0.713	-3.034	0.000
H9	-0.279	0.441	2.163
H10	-0.279	0.441	-2.163
H11	-1.635	-0.266	1.275
H12	-1.635	-0.266	-1.275
H13	-1.407	1.482	1.286
H14	-1.407	1.482	-1.286
H15	-0.605	-2.272	0.883
H16	-0.605	-2.272	-0.883
H17	1.482	-0.857	0.876
H18	1.482	-0.857	-0.876
H19	1.629	1.585	0.884
H20	1.629	1.585	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5253	2.6124	3.9058	3.1143	3.1143	4.7641	1.0933	3.4113	3.4113	2.8395	2.8395	4.1381	4.1381	1.0931	1.0931	2.1479	2.1479	4.1828	4.1828
C2	1.5253		1.5427	2.4877	2.5312	2.5312	3.4592	2.1639	2.7592	2.7592	2.8328	2.8328	3.4869	3.4869	2.1845	2.1845	1.0975	1.0975	2.7343	2.7343
C3	2.6124	1.5427		1.5331	1.5324	1.5324	2.1809	3.5402	2.1809	2.1809	2.1884	2.1884	2.1750	2.1750	2.9102	2.9102	2.1520	2.1520	2.1819	2.1819
C4	3.9058	2.4877	1.5331		2.4937	2.4937	1.0945	4.6514	2.7637	2.7637	3.4646	3.4646	2.7172	2.7172	4.2866	4.2866	2.6650	2.6650	1.0947	1.0947
C5	3.1143	2.5312	1.5324	2.4937		2.5030	2.7421	4.0937	1.0948	3.4679	1.0933	2.7524	1.0944	2.7630	2.8335	3.5283	2.7618	3.4656	2.7486	3.4613
C6	3.1143	2.5312	1.5324	2.4937	2.5030		2.7421	4.0937	3.4679	1.0948	2.7524	1.0933	2.7630	1.0944	3.5283	2.8335	3.4656	2.7618	3.4613	2.7486
H7	4.7641	3.4592	2.1809	1.0945	2.7421	2.7421		5.6069	3.1200	3.1200	3.7437	3.7437	2.5079	2.5079	5.0319	5.0319	3.6814	3.6814	1.7683	1.7683
H8	1.0933	2.1639	3.5402	4.6514	4.0937	4.0937	5.6069		4.2116	4.2116	3.8472	3.8472	5.1518	5.1518	1.7599	1.7599	2.4687	2.4687	4.7913	4.7913
H9	3.4113	2.7592	2.1809	2.7637	1.0948	3.4679	3.1200	4.2116		4.3259	1.7691	3.7626	1.7678	3.7748	3.0179	4.0924	2.5387	3.7444	2.5659	3.7727
H10	3.4113	2.7592	2.1809	2.7637	3.4679	1.0948	3.1200	4.2116	4.3259		3.7626	1.7691	3.7748	1.7678	4.0924	3.0179	3.7444	2.5387	3.7727	2.5659
H11	2.8395	2.8328	2.1884	3.4646	1.0933	2.7524	3.7437	3.8472	1.7691	3.7626		2.5491	1.7632	3.1087	2.2891	3.1212	3.1983	3.8331	3.7730	4.3294
H12	2.8395	2.8328	2.1884	3.4646	2.7524	1.0933	3.7437	3.8472	3.7626	1.7691	2.5491		3.1087	1.7632	3.1212	2.2891	3.8331	3.1983	4.3294	3.7730
H13	4.1381	3.4869	2.1750	2.7172	1.0944	2.7630	2.5079	5.1518	1.7678	3.7748	1.7632	3.1087		2.5716	3.8602	4.4094	3.7400	4.3001	3.0635	3.7326
H14	4.1381	3.4869	2.1750	2.7172	2.7630	1.0944	2.5079	5.1518	3.7748	1.7678	3.1087	1.7632	2.5716		4.4094	3.8602	4.3001	3.7400	3.7326	3.0635
H15	1.0931	2.1845	2.9102	4.2866	2.8335	3.5283	5.0319	1.7599	3.0179	4.0924	2.2891	3.1212	3.8602	4.4094		1.7661	2.5217	3.0743	4.4578	4.7953
H16	1.0931	2.1845	2.9102	4.2866	3.5283	2.8335	5.0319	1.7599	4.0924	3.0179	3.1212	2.2891	4.4094	3.8602	1.7661		3.0743	2.5217	4.7953	4.4578
H17	2.1479	1.0975	2.1520	2.6650	2.7618	3.4656	3.6814	2.4687	2.5387	3.7444	3.1983	3.8331	3.7400	4.3001	2.5217	3.0743		1.7511	2.4473	3.0142
H18	2.1479	1.0975	2.1520	2.6650	3.4656	2.7618	3.6814	2.4687	3.7444	2.5387	3.8331	3.1983	4.3001	3.7400	3.0743	2.5217	1.7511		3.0142	2.4473
H19	4.1828	2.7343	2.1819	1.0947	2.7486	3.4613	1.7683	4.7913	2.5659	3.7727	3.7730	4.3294	3.0635	3.7326	4.4578	4.7953	2.4473	3.0142		1.7683
H20	4.1828	2.7343	2.1819	1.0947	3.4613	2.7486	1.7683	4.7913	3.7727	2.5659	4.3294	3.7730	3.7326	3.0635	4.7953	4.4578	3.0142	2.4473	1.7683

picture of Butane, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.745	C1	C2	H17	108.864
C1	C2	H18	108.864	C2	C1	H8	110.366
C2	C1	H15	112.022	C2	C1	H16	112.022
C2	C3	C4	107.950	C2	C3	C5	110.793
C2	C3	C6	110.793	C3	C2	H17	107.999
C3	C2	H18	107.999	C3	C4	H7	111.101
C3	C4	H19	111.162	C3	C4	H20	111.162
C3	C5	H9	111.127	C3	C5	H11	111.824
C3	C5	H13	110.689	C3	C6	H10	111.127
C3	C6	H12	111.824	C3	C6	H14	110.689
C4	C3	C5	108.870	C4	C3	C6	108.870
C5	C3	C6	109.509	H7	C4	H19	107.756
H7	C4	H20	107.756	H8	C1	H15	107.209
H8	C1	H16	107.209	H9	C5	H11	107.902
H9	C5	H13	107.706	H10	C6	H12	107.902
H10	C6	H14	107.706	H11	C5	H13	107.412
H12	C6	H14	107.412	H15	C1	H16	107.768
H17	C2	H18	105.835	H19	C4	H20	107.737

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.403
2	C	-0.211
3	C	-0.023
4	C	-0.366
5	C	-0.367
6	C	-0.367
7	H	0.122
8	H	0.130
9	H	0.123
10	H	0.123
11	H	0.125
12	H	0.125
13	H	0.124
14	H	0.124
15	H	0.131
16	H	0.131
17	H	0.117
18	H	0.117
19	H	0.123
20	H	0.123

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

	x	y	z	Total
	0.019	-0.032	0.000	0.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.265	-0.262	0.000
y	-0.262	-41.312	0.000
z	0.000	0.000	-41.186

Traceless
	x	y	z
x	-0.016	-0.262	0.000
y	-0.262	-0.086	0.000
z	0.000	0.000	0.102

Polar
3z²-r²	0.204
x²-y²	0.046
xy	-0.262
xz	0.000
yz	0.000

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>	195.428
(<r²>)^1/2	13.980

All results from a given calculation for C₆H₁₄ (Butane, 2,2-dimethyl-)

using model chemistry: mPW1PW91/6-31G**

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 C6H14 (Butane, 2,2-dimethyl-)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₁₄ (Butane, 2,2-dimethyl-)