CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-41.079927
Energy at 298.15K	-41.095464
Nuclear repulsion energy	152.587207

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	2950	127.95
2	A'	3274	2940	251.69
3	A'	3270	2937	9.84
4	A'	3262	2929	3.06
5	A'	3221	2893	17.85
6	A'	3210	2882	46.91
7	A'	3199	2872	95.18
8	A'	3195	2869	8.79
9	A'	1649	1481	9.23
10	A'	1640	1473	5.85
11	A'	1636	1469	3.67
12	A'	1620	1455	0.02
13	A'	1612	1447	0.26
14	A'	1566	1406	3.17
15	A'	1553	1394	0.78
16	A'	1543	1385	3.11
17	A'	1503	1350	0.13
18	A'	1396	1254	5.10
19	A'	1345	1208	7.76
20	A'	1184	1063	1.10
21	A'	1103	991	0.38
22	A'	1089	978	2.12
23	A'	1010	907	0.22
24	A'	944	848	0.18
25	A'	749	673	0.12
26	A'	508	456	0.06
27	A'	428	385	0.17
28	A'	375	337	0.01
29	A'	298	268	0.01
30	A'	268	241	0.01
31	A"	3293	2957	83.26
32	A"	3274	2940	122.15
33	A"	3267	2934	17.91
34	A"	3261	2928	1.48
35	A"	3234	2904	17.89
36	A"	3200	2874	67.52
37	A"	1643	1476	0.27
38	A"	1631	1465	8.41
39	A"	1617	1452	0.21
40	A"	1612	1448	0.10
41	A"	1544	1386	4.30
42	A"	1447	1300	0.97
43	A"	1354	1216	3.20
44	A"	1196	1074	0.02
45	A"	1080	970	0.48
46	A"	1035	929	0.01
47	A"	1012	909	0.00
48	A"	832	747	1.59
49	A"	439	394	0.15
50	A"	352	316	0.00
51	A"	314	282	0.00
52	A"	275	247	0.00
53	A"	225	202	0.00
54	A"	90	81	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44080.1 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 39583.9 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 HF/CEP-31G*

A	B	C
0.14173	0.08199	0.08167

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	-2.204	0.000
C2	0.824	-0.880	0.000
C3	0.000	0.435	0.000
C4	0.995	1.617	0.000
C5	-0.887	0.535	1.261
C6	-0.887	0.535	-1.261
H7	0.470	2.575	0.000
H8	0.722	-3.049	0.000
H9	-0.289	0.442	2.172
H10	-0.289	0.442	-2.172
H11	-1.654	-0.240	1.283
H12	-1.654	-0.240	-1.283
H13	-1.397	1.501	1.296
H14	-1.397	1.501	-1.296
H15	-0.604	-2.300	0.883
H16	-0.604	-2.300	-0.883
H17	1.481	-0.872	0.875
H18	1.481	-0.872	-0.875
H19	1.639	1.591	0.882
H20	1.639	1.591	-0.882

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		1.5438	2.6390	3.9415	3.1521	3.1521	4.7991	1.0924	3.4381	3.4381	2.8878	2.8878	4.1765	4.1765	1.0913	1.0913	2.1548	2.1548	4.2151	4.2151
C2	1.5438		1.5520	2.5035	2.5540	2.5540	3.4732	2.1715	2.7759	2.7759	2.8632	2.8632	3.5048	3.5048	2.1993	2.1993	1.0937	1.0937	2.7473	2.7473
C3	2.6390	1.5520		1.5458	1.5452	1.5452	2.1911	3.5581	2.1911	2.1911	2.1994	2.1994	2.1836	2.1836	2.9371	2.9371	2.1604	2.1604	2.1912	2.1912
C4	3.9415	2.5035	1.5458		2.5110	2.5110	1.0923	4.6747	2.7838	2.7838	3.4809	3.4809	2.7234	2.7234	4.3229	4.3229	2.6833	2.6833	1.0926	1.0926
C5	3.1521	2.5540	1.5452	2.5110		2.5227	2.7554	4.1265	1.0931	3.4861	1.0911	2.7682	1.0927	2.7810	2.8749	3.5665	2.7819	3.4858	2.7637	3.4772
C6	3.1521	2.5540	1.5452	2.5110	2.5227		2.7554	4.1265	3.4861	1.0931	2.7682	1.0911	2.7810	1.0927	3.5665	2.8749	3.4858	2.7819	3.4772	2.7637
H7	4.7991	3.4732	2.1911	1.0923	2.7554	2.7554		5.6298	3.1374	3.1374	3.7526	3.7526	2.5136	2.5136	5.0698	5.0698	3.6976	3.6976	1.7649	1.7649
H8	1.0924	2.1715	3.5581	4.6747	4.1265	4.1265	5.6298		4.2342	4.2342	3.8966	3.8966	5.1841	5.1841	1.7602	1.7602	2.4656	2.4656	4.8113	4.8113
H9	3.4381	2.7759	2.1911	2.7838	1.0931	3.4861	3.1374	4.2342		4.3438	1.7659	3.7766	1.7649	3.7915	3.0465	4.1174	2.5584	3.7607	2.5887	3.7905
H10	3.4381	2.7759	2.1911	2.7838	3.4861	1.0931	3.1374	4.2342	4.3438		3.7766	1.7659	3.7915	1.7649	4.1174	3.0465	3.7607	2.5584	3.7905	2.5887
H11	2.8878	2.8632	2.1994	3.4809	1.0911	2.7682	3.7526	3.8966	1.7659	3.7766		2.5656	1.7601	3.1223	2.3469	3.1685	3.2243	3.8579	3.7892	4.3458
H12	2.8878	2.8632	2.1994	3.4809	2.7682	1.0911	3.7526	3.8966	3.7766	1.7659	2.5656		3.1223	1.7601	3.1685	2.3469	3.8579	3.2243	4.3458	3.7892
H13	4.1765	3.5048	2.1836	2.7234	1.0927	2.7810	2.5136	5.1841	1.7649	3.7915	1.7601	3.1223		2.5924	3.9053	4.4530	3.7542	4.3160	3.0654	3.7379
H14	4.1765	3.5048	2.1836	2.7234	2.7810	1.0927	2.5136	5.1841	3.7915	1.7649	3.1223	1.7601	2.5924		4.4530	3.9053	4.3160	3.7542	3.7379	3.0654
H15	1.0913	2.1993	2.9371	4.3229	2.8749	3.5665	5.0698	1.7602	3.0465	4.1174	2.3469	3.1685	3.9053	4.4530		1.7661	2.5271	3.0782	4.4913	4.8259
H16	1.0913	2.1993	2.9371	4.3229	3.5665	2.8749	5.0698	1.7602	4.1174	3.0465	3.1685	2.3469	4.4530	3.9053	1.7661		3.0782	2.5271	4.8259	4.4913
H17	2.1548	1.0937	2.1604	2.6833	2.7819	3.4858	3.6976	2.4656	2.5584	3.7607	3.2243	3.8579	3.7542	4.3160	2.5271	3.0782		1.7490	2.4682	3.0297
H18	2.1548	1.0937	2.1604	2.6833	3.4858	2.7819	3.6976	2.4656	3.7607	2.5584	3.8579	3.2243	4.3160	3.7542	3.0782	2.5271	1.7490		3.0297	2.4682
H19	4.2151	2.7473	2.1912	1.0926	2.7637	3.4772	1.7649	4.8113	2.5887	3.7905	3.7892	4.3458	3.0654	3.7379	4.4913	4.8259	2.4682	3.0297		1.7650
H20	4.2151	2.7473	2.1912	1.0926	3.4772	2.7637	1.7649	4.8113	3.7905	2.5887	4.3458	3.7892	3.7379	3.0654	4.8259	4.4913	3.0297	2.4682	1.7650

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	116.957	C1	C2	H17	108.358
C1	C2	H18	108.358	C2	C1	H8	109.731
C2	C1	H15	112.004	C2	C1	H16	112.004
C2	C3	C4	107.829	C2	C3	C5	111.096
C2	C3	C6	111.096	C3	C2	H17	108.240
C3	C2	H18	108.240	C3	C4	H7	111.150
C3	C4	H19	111.138	C3	C4	H20	111.138
C3	C5	H9	111.142	C3	C5	H11	111.931
C3	C5	H13	110.571	C3	C6	H10	111.142
C3	C6	H12	111.931	C3	C6	H14	110.571
C4	C3	C5	108.656	C4	C3	C6	108.656
C5	C3	C6	109.431	H7	C4	H19	107.755
H7	C4	H20	107.755	H8	C1	H15	107.433
H8	C1	H16	107.433	H9	C5	H11	107.900
H9	C5	H13	107.698	H10	C6	H12	107.900
H10	C6	H14	107.698	H11	C5	H13	107.415
H12	C6	H14	107.415	H15	C1	H16	108.026
H17	C2	H18	106.182	H19	C4	H20	107.739

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.316
2	C	-0.242
3	C	0.225
4	C	-0.402
5	C	-0.426
6	C	-0.426
7	H	0.131
8	H	0.127
9	H	0.117
10	H	0.117
11	H	0.122
12	H	0.122
13	H	0.116
14	H	0.116
15	H	0.103
16	H	0.103
17	H	0.096
18	H	0.096
19	H	0.111
20	H	0.111

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

	x	y	z	Total
	0.060	-0.026	0.000	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.036	-0.451	0.000
y	-0.451	-42.331	0.000
z	0.000	0.000	-41.858

Traceless
	x	y	z
x	0.059	-0.451	0.000
y	-0.451	-0.383	0.000
z	0.000	0.000	0.325

Polar
3z²-r²	0.650
x²-y²	0.295
xy	-0.451
xz	0.000
yz	0.000

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

	x	y	z
x	9.691	-0.115	0.000
y	-0.115	8.758	0.000
z	0.000	0.000	8.773

<r²> (average value of r²) Å²

<r²>	167.642
(<r²>)^1/2	12.948

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

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

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