CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-236.744119
Energy at 298.15K	-236.758968
Nuclear repulsion energy	264.593821

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3022	38.64
2	A'	3048	3017	51.63
3	A'	3042	3010	60.84
4	A'	3036	3005	0.45
5	A'	2979	2949	21.70
6	A'	2968	2938	9.16
7	A'	2959	2928	31.22
8	A'	2947	2917	29.92
9	A'	1467	1452	9.41
10	A'	1459	1444	4.75
11	A'	1456	1441	4.85
12	A'	1435	1420	0.12
13	A'	1423	1408	0.08
14	A'	1376	1362	3.38
15	A'	1362	1348	5.91
16	A'	1340	1327	4.98
17	A'	1318	1305	0.11
18	A'	1234	1222	3.91
19	A'	1201	1189	8.13
20	A'	1062	1051	1.44
21	A'	1010	1000	3.34
22	A'	975	965	2.76
23	A'	909	900	1.00
24	A'	856	847	0.21
25	A'	700	693	0.35
26	A'	467	462	0.49
27	A'	388	384	0.02
28	A'	339	335	0.01
29	A'	253	250	0.03
30	A'	240	238	0.08
31	A"	3056	3025	29.83
32	A"	3045	3014	21.42
33	A"	3038	3007	27.98
34	A"	3036	3005	0.01
35	A"	2986	2955	18.62
36	A"	2962	2932	34.78
37	A"	1463	1448	0.17
38	A"	1452	1437	8.33
39	A"	1430	1415	0.08
40	A"	1426	1411	0.07
41	A"	1342	1328	7.16
42	A"	1292	1279	0.66
43	A"	1207	1194	1.68
44	A"	1066	1055	0.47
45	A"	964	954	0.51
46	A"	919	910	0.03
47	A"	912	903	0.29
48	A"	763	756	2.56
49	A"	401	397	0.01
50	A"	322	319	0.01
51	A"	273	271	0.00
52	A"	245	243	0.00
53	A"	195	193	0.01
54	A"	92	91	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40095.4 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 39682.4 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 PBEPBE/6-31G(2df,p)

A	B	C
0.14182	0.08247	0.08219

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.908	-1.074	0.000
C2	1.173	0.272	0.000
C3	-0.378	0.219	0.000
C4	-0.900	1.669	0.000
C5	-0.900	-0.500	1.259
C6	-0.900	-0.500	-1.259
H7	-2.003	1.695	0.000
H8	2.999	-0.918	0.000
H9	-0.524	-0.017	2.178
H10	-0.524	-0.017	-2.178
H11	-0.594	-1.559	1.284
H12	-0.594	-1.559	-1.284
H13	-2.002	-0.474	1.295
H14	-2.002	-0.474	-1.295
H15	1.665	-1.677	0.890
H16	1.665	-1.677	-0.890
H17	1.495	0.857	0.883
H18	1.495	0.857	-0.883
H19	-0.550	2.219	0.891
H20	-0.550	2.219	-0.891

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		1.5333	2.6259	3.9252	3.1300	3.1300	4.7918	1.1021	3.4310	3.4310	2.8539	2.8539	4.1622	4.1622	1.1023	1.1023	2.1627	2.1627	4.2045	4.2045
C2	1.5333		1.5516	2.4999	2.5451	2.5451	3.4803	2.1791	2.7759	2.7759	2.8503	2.8503	3.5094	3.5094	2.1985	2.1985	1.1066	1.1066	2.7485	2.7485
C3	2.6259	1.5516		1.5412	1.5411	1.5411	2.1955	3.5627	2.1954	2.1954	2.2040	2.2040	2.1902	2.1902	2.9259	2.9259	2.1660	2.1660	2.1959	2.1959
C4	3.9252	2.4999	1.5412		2.5081	2.5081	1.1034	4.6788	2.7799	2.7799	3.4875	3.4875	2.7362	2.7362	4.3093	4.3093	2.6783	2.6783	1.1036	1.1036
C5	3.1300	2.5451	1.5411	2.5081		2.5184	2.7606	4.1180	1.1037	3.4910	1.1023	2.7721	1.1033	2.7821	2.8461	3.5471	2.7779	3.4873	2.7656	3.4837
C6	3.1300	2.5451	1.5411	2.5081	2.5184		2.7606	4.1180	3.4910	1.1037	2.7721	1.1023	2.7821	1.1033	3.5471	2.8461	3.4873	2.7779	3.4837	2.7656
H7	4.7918	3.4803	2.1955	1.1034	2.7606	2.7606		5.6431	3.1405	3.1405	3.7713	3.7713	2.5266	2.5266	5.0616	5.0616	3.7035	3.7035	1.7826	1.7826
H8	1.1021	2.1791	3.5627	4.6788	4.1180	4.1180	5.6431		4.2382	4.2382	3.8691	3.8691	5.1849	5.1849	1.7743	1.7743	2.4879	2.4879	4.8195	4.8195
H9	3.4310	2.7759	2.1954	2.7799	1.1037	3.4910	3.1405	4.2382		4.3555	1.7831	3.7906	1.7815	3.8019	3.0341	4.1179	2.5527	3.7688	2.5798	3.7970
H10	3.4310	2.7759	2.1954	2.7799	3.4910	1.1037	3.1405	4.2382	4.3555		3.7906	1.7831	3.8019	1.7815	4.1179	3.0341	3.7688	2.5527	3.7970	2.5798
H11	2.8539	2.8503	2.2040	3.4875	1.1023	2.7721	3.7713	3.8691	1.7831	3.7906		2.5689	1.7772	3.1324	2.2964	3.1377	3.2188	3.8594	3.7981	4.3593
H12	2.8539	2.8503	2.2040	3.4875	2.7721	1.1023	3.7713	3.8691	3.7906	1.7831	2.5689		3.1324	1.7772	3.1377	2.2964	3.8594	3.2188	4.3593	3.7981
H13	4.1622	3.5094	2.1902	2.7362	1.1033	2.7821	2.5266	5.1849	1.7815	3.8019	1.7772	3.1324		2.5900	3.8806	4.4349	3.7645	4.3293	3.0860	3.7601
H14	4.1622	3.5094	2.1902	2.7362	2.7821	1.1033	2.5266	5.1849	3.8019	1.7815	3.1324	1.7772	2.5900		4.4349	3.8806	4.3293	3.7645	3.7601	3.0860
H15	1.1023	2.1985	2.9259	4.3093	2.8461	3.5471	5.0616	1.7743	3.0341	4.1179	2.2964	3.1377	3.8806	4.4349		1.7796	2.5400	3.0972	4.4819	4.8227
H16	1.1023	2.1985	2.9259	4.3093	3.5471	2.8461	5.0616	1.7743	4.1179	3.0341	3.1377	2.2964	4.4349	3.8806	1.7796		3.0972	2.5400	4.8227	4.4819
H17	2.1627	1.1066	2.1660	2.6783	2.7779	3.4873	3.7035	2.4879	2.5527	3.7688	3.2188	3.8594	3.7645	4.3293	2.5400	3.0972		1.7650	2.4572	3.0303
H18	2.1627	1.1066	2.1660	2.6783	3.4873	2.7779	3.7035	2.4879	3.7688	2.5527	3.8594	3.2188	4.3293	3.7645	3.0972	2.5400	1.7650		3.0303	2.4572
H19	4.2045	2.7485	2.1959	1.1036	2.7656	3.4837	1.7826	4.8195	2.5798	3.7970	3.7981	4.3593	3.0860	3.7601	4.4819	4.8227	2.4572	3.0303		1.7820
H20	4.2045	2.7485	2.1959	1.1036	3.4837	2.7656	1.7826	4.8195	3.7970	2.5798	4.3593	3.7981	3.7601	3.0860	4.8227	4.4819	3.0303	2.4572	1.7820

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	116.686	C1	C2	H17	108.943
C1	C2	H18	108.943	C2	C1	H8	110.488
C2	C1	H15	112.025	C2	C1	H16	112.025
C2	C3	C4	107.858	C2	C3	C5	110.757
C2	C3	C6	110.757	C3	C2	H17	107.974
C3	C2	H18	107.974	C3	C4	H7	111.157
C3	C4	H19	111.173	C3	C4	H20	111.173
C3	C5	H9	111.136	C3	C5	H11	111.900
C3	C5	H13	110.742	C3	C6	H10	111.136
C3	C6	H12	111.900	C3	C6	H14	110.742
C4	C3	C5	108.916	C4	C3	C6	108.916
C5	C3	C6	109.583	H7	C4	H19	107.747
H7	C4	H20	107.747	H8	C1	H15	107.198
H8	C1	H16	107.198	H9	C5	H11	107.859
H9	C5	H13	107.652	H10	C6	H12	107.859
H10	C6	H14	107.652	H11	C5	H13	107.361
H12	C6	H14	107.361	H15	C1	H16	107.654
H17	C2	H18	105.783	H19	C4	H20	107.674

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.431
2	C	-0.188
3	C	0.262
4	C	-0.428
5	C	-0.427
6	C	-0.427
7	H	0.116
8	H	0.124
9	H	0.117
10	H	0.117
11	H	0.121
12	H	0.121
13	H	0.118
14	H	0.118
15	H	0.127
16	H	0.127
17	H	0.099
18	H	0.099
19	H	0.117
20	H	0.117

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

	x	y	z	Total
	0.041	0.009	0.000	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.312	0.214	0.000
y	0.214	-41.822	0.000
z	0.000	0.000	-41.419

Traceless
	x	y	z
x	0.308	0.214	0.000
y	0.214	-0.456	0.000
z	0.000	0.000	0.148

Polar
3z²-r²	0.295
x²-y²	0.510
xy	0.214
xz	0.000
yz	0.000

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

	x	y	z
x	10.647	-0.486	0.000
y	-0.486	10.083	0.000
z	0.000	0.000	9.791

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/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 C6H14 (Butane, 2,2-dimethyl-)

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

States and conformations

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