CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-235.751706
Energy at 298.15K	-235.767053
Nuclear repulsion energy	265.909058

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3005	43.63
2	A'	3141	2998	52.94
3	A'	3137	2995	46.41
4	A'	3131	2989	0.57
5	A'	3077	2937	16.48
6	A'	3065	2926	7.58
7	A'	3055	2917	38.10
8	A'	3052	2913	13.53
9	A'	1585	1513	17.52
10	A'	1578	1506	12.41
11	A'	1570	1498	9.25
12	A'	1553	1483	0.43
13	A'	1539	1469	0.17
14	A'	1477	1410	4.42
15	A'	1459	1393	22.62
16	A'	1446	1380	10.89
17	A'	1403	1339	0.45
18	A'	1312	1253	6.35
19	A'	1271	1214	8.86
20	A'	1128	1077	5.51
21	A'	1051	1003	7.79
22	A'	1043	996	1.19
23	A'	960	917	2.18
24	A'	898	857	0.24
25	A'	720	687	0.60
26	A'	489	466	1.20
27	A'	408	390	0.01
28	A'	363	347	0.06
29	A'	287	274	0.05
30	A'	265	253	0.06
31	A"	3158	3014	29.74
32	A"	3141	2998	22.27
33	A"	3133	2990	24.64
34	A"	3130	2988	0.18
35	A"	3092	2952	11.05
36	A"	3059	2920	28.65
37	A"	1582	1510	0.46
38	A"	1569	1498	17.19
39	A"	1550	1480	0.24
40	A"	1544	1474	0.29
41	A"	1446	1381	19.16
42	A"	1381	1319	2.14
43	A"	1279	1221	2.34
44	A"	1142	1090	1.13
45	A"	1041	994	1.36
46	A"	1000	954	0.02
47	A"	966	922	0.41
48	A"	813	776	4.94
49	A"	419	400	0.00
50	A"	347	331	0.02
51	A"	302	288	0.00
52	A"	267	255	0.00
53	A"	221	211	0.03
54	A"	93	88	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42141.3 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 40228.1 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 mPW1PW91/3-21G

A	B	C
0.14317	0.08336	0.08316

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.034	-2.174	0.000
C2	0.839	-0.866	0.000
C3	0.000	0.432	0.000
C4	0.971	1.626	0.000
C5	-0.882	0.511	1.257
C6	-0.882	0.511	-1.257
H7	0.416	2.572	0.000
H8	0.711	-3.035	0.000
H9	-0.267	0.438	2.162
H10	-0.267	0.438	-2.162
H11	-1.622	-0.296	1.271
H12	-1.622	-0.296	-1.271
H13	-1.419	1.466	1.280
H14	-1.419	1.466	-1.280
H15	-0.602	-2.249	0.888
H16	-0.602	-2.249	-0.888
H17	1.493	-0.846	0.883
H18	1.493	-0.846	-0.883
H19	1.612	1.601	0.890
H20	1.612	1.601	-0.890

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		1.5361	2.6062	3.9145	3.1023	3.1023	4.7610	1.0954	3.4034	3.4034	2.8082	2.8082	4.1227	4.1227	1.0943	1.0943	2.1616	2.1616	4.1868	4.1868
C2	1.5361		1.5460	2.4962	2.5374	2.5374	3.4638	2.1722	2.7563	2.7563	2.8289	2.8289	3.4897	3.4897	2.1856	2.1856	1.0988	1.0988	2.7337	2.7337
C3	2.6062	1.5460		1.5396	1.5373	1.5373	2.1797	3.5388	2.1780	2.1780	2.1860	2.1860	2.1728	2.1728	2.8875	2.8875	2.1548	2.1548	2.1806	2.1806
C4	3.9145	2.4962	1.5396		2.5019	2.5019	1.0961	4.6684	2.7604	2.7604	3.4698	3.4698	2.7163	2.7163	4.2757	4.2757	2.6770	2.6770	1.0964	1.0964
C5	3.1023	2.5374	1.5373	2.5019		2.5133	2.7409	4.0848	1.0964	3.4738	1.0948	2.7549	1.0962	2.7632	2.7981	3.5060	2.7606	3.4728	2.7464	3.4661
C6	3.1023	2.5374	1.5373	2.5019	2.5133		2.7409	4.0848	3.4738	1.0964	2.7549	1.0948	2.7632	1.0962	3.5060	2.7981	3.4728	2.7606	3.4661	2.7464
H7	4.7610	3.4638	2.1797	1.0961	2.7409	2.7409		5.6140	3.1133	3.1133	3.7410	3.7410	2.4958	2.4958	5.0062	5.0062	3.6907	3.6907	1.7787	1.7787
H8	1.0954	2.1722	3.5388	4.6684	4.0848	4.0848	5.6140		4.2055	4.2055	3.8161	3.8161	5.1411	5.1411	1.7689	1.7689	2.4860	2.4860	4.8049	4.8049
H9	3.4034	2.7563	2.1780	2.7604	1.0964	3.4738	3.1133	4.2055		4.3231	1.7795	3.7630	1.7779	3.7720	2.9919	4.0778	2.5261	3.7439	2.5498	3.7673
H10	3.4034	2.7563	2.1780	2.7604	3.4738	1.0964	3.1133	4.2055	4.3231		3.7630	1.7795	3.7720	1.7779	4.0778	2.9919	3.7439	2.5261	3.7673	2.5498
H11	2.8082	2.8289	2.1860	3.4698	1.0948	2.7549	3.7410	3.8161	1.7795	3.7630		2.5429	1.7734	3.1072	2.2369	3.0854	3.1874	3.8276	3.7686	4.3274
H12	2.8082	2.8289	2.1860	3.4698	2.7549	1.0948	3.7410	3.8161	3.7630	1.7795	2.5429		3.1072	1.7734	3.0854	2.2369	3.8276	3.1874	4.3274	3.7686
H13	4.1227	3.4897	2.1728	2.7163	1.0962	2.7632	2.4958	5.1411	1.7779	3.7720	1.7734	3.1072		2.5600	3.8238	4.3781	3.7395	4.3018	3.0590	3.7298
H14	4.1227	3.4897	2.1728	2.7163	2.7632	1.0962	2.4958	5.1411	3.7720	1.7779	3.1072	1.7734	2.5600		4.3781	3.8238	4.3018	3.7395	3.7298	3.0590
H15	1.0943	2.1856	2.8875	4.2757	2.7981	3.5060	5.0062	1.7689	2.9919	4.0778	2.2369	3.0854	3.8238	4.3781		1.7759	2.5208	3.0808	4.4404	4.7830
H16	1.0943	2.1856	2.8875	4.2757	3.5060	2.7981	5.0062	1.7689	4.0778	2.9919	3.0854	2.2369	4.3781	3.8238	1.7759		3.0808	2.5208	4.7830	4.4404
H17	2.1616	1.0988	2.1548	2.6770	2.7606	3.4728	3.6907	2.4860	2.5261	3.7439	3.1874	3.8276	3.7395	4.3018	2.5208	3.0808		1.7663	2.4497	3.0238
H18	2.1616	1.0988	2.1548	2.6770	3.4728	2.7606	3.6907	2.4860	3.7439	2.5261	3.8276	3.1874	4.3018	3.7395	3.0808	2.5208	1.7663		3.0238	2.4497
H19	4.1868	2.7337	2.1806	1.0964	2.7464	3.4661	1.7787	4.8049	2.5498	3.7673	3.7686	4.3274	3.0590	3.7298	4.4404	4.7830	2.4497	3.0238		1.7790
H20	4.1868	2.7337	2.1806	1.0964	3.4661	2.7464	1.7787	4.8049	3.7673	2.5498	4.3274	3.7686	3.7298	3.0590	4.7830	4.4404	3.0238	2.4497	1.7790

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	115.467	C1	C2	H17	109.117
C1	C2	H18	109.117	C2	C1	H8	110.142
C2	C1	H15	111.274	C2	C1	H16	111.274
C2	C3	C4	107.991	C2	C3	C5	110.759
C2	C3	C6	110.759	C3	C2	H17	107.920
C3	C2	H18	107.920	C3	C4	H7	110.447
C3	C4	H19	110.501	C3	C4	H20	110.501
C3	C5	H9	110.460	C3	C5	H11	111.189
C3	C5	H13	110.061	C3	C6	H10	110.460
C3	C6	H12	111.189	C3	C6	H14	110.061
C4	C3	C5	108.807	C4	C3	C6	108.807
C5	C3	C6	109.659	H7	C4	H19	108.439
H7	C4	H20	108.439	H8	C1	H15	107.772
H8	C1	H16	107.772	H9	C5	H11	108.606
H9	C5	H13	108.361	H10	C6	H12	108.606
H10	C6	H14	108.361	H11	C5	H13	108.079
H12	C6	H14	108.079	H15	C1	H16	108.473
H17	C2	H18	106.974	H19	C4	H20	108.444

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.635
2	C	-0.373
3	C	-0.201
4	C	-0.559
5	C	-0.568
6	C	-0.568
7	H	0.204
8	H	0.213
9	H	0.204
10	H	0.204
11	H	0.209
12	H	0.209
13	H	0.206
14	H	0.206
15	H	0.213
16	H	0.213
17	H	0.207
18	H	0.207
19	H	0.205
20	H	0.205

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

	x	y	z	Total
	0.006	-0.026	0.000	0.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.404	-0.223	0.000
y	-0.223	-41.402	0.000
z	0.000	0.000	-41.333

Traceless
	x	y	z
x	-0.037	-0.223	0.000
y	-0.223	-0.033	0.000
z	0.000	0.000	0.070

Polar
3z²-r²	0.140
x²-y²	-0.002
xy	-0.223
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>	195.420
(<r²>)^1/2	13.979

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

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

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