CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-236.729477
Energy at 298.15K	-236.744357
Nuclear repulsion energy	264.085680

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3051	3033	41.77
2	A'	3047	3029	49.73
3	A'	3041	3023	59.25
4	A'	3035	3018	0.96
5	A'	2974	2957	22.21
6	A'	2964	2947	10.78
7	A'	2954	2937	34.50
8	A'	2945	2928	32.67
9	A'	1439	1431	10.03
10	A'	1431	1423	4.76
11	A'	1430	1421	6.40
12	A'	1407	1399	0.02
13	A'	1397	1389	0.26
14	A'	1357	1349	4.21
15	A'	1350	1342	4.48
16	A'	1326	1319	5.41
17	A'	1308	1300	0.21
18	A'	1226	1219	3.49
19	A'	1194	1187	8.59
20	A'	1058	1052	0.85
21	A'	1010	1004	4.88
22	A'	967	962	2.53
23	A'	906	901	1.14
24	A'	857	852	0.29
25	A'	703	699	0.37
26	A'	469	467	0.42
27	A'	392	389	0.05
28	A'	340	338	0.01
29	A'	251	250	0.06
30	A'	248	246	0.07
31	A"	3054	3036	28.51
32	A"	3045	3027	20.63
33	A"	3038	3020	30.14
34	A"	3035	3018	0.04
35	A"	2984	2966	20.58
36	A"	2958	2941	37.45
37	A"	1432	1424	0.00
38	A"	1424	1416	9.42
39	A"	1402	1394	0.05
40	A"	1397	1389	0.07
41	A"	1328	1320	7.35
42	A"	1281	1274	0.55
43	A"	1199	1192	1.54
44	A"	1054	1048	0.60
45	A"	956	951	0.52
46	A"	911	905	0.44
47	A"	908	903	0.10
48	A"	764	760	2.70
49	A"	406	404	0.06
50	A"	325	323	0.01
51	A"	274	273	0.00
52	A"	245	244	0.00
53	A"	202	201	0.01
54	A"	92	92	0.01

Unscaled Zero Point Vibrational Energy (zpe) 39894.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 39663.3 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/cc-pVDZ

A	B	C
0.14151	0.08225	0.08196

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.912	-1.071	0.000
C2	1.174	0.271	0.000
C3	-0.379	0.219	0.000
C4	-0.901	1.669	0.000
C5	-0.901	-0.500	1.259
C6	-0.901	-0.500	-1.259
H7	-2.011	1.696	0.000
H8	3.010	-0.912	0.000
H9	-0.528	-0.012	2.184
H10	-0.528	-0.012	-2.184
H11	-0.590	-1.564	1.288
H12	-0.590	-1.564	-1.288
H13	-2.010	-0.480	1.293
H14	-2.010	-0.480	-1.293
H15	1.672	-1.681	0.895
H16	1.672	-1.681	-0.895
H17	1.495	0.862	0.887
H18	1.495	0.862	-0.887
H19	-0.550	2.222	0.896
H20	-0.550	2.222	-0.896

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		1.5320	2.6295	3.9274	3.1350	3.1350	4.8009	1.1089	3.4418	3.4418	2.8576	2.8576	4.1727	4.1727	1.1093	1.1093	2.1672	2.1672	4.2087	4.2087
C2	1.5320		1.5534	2.5019	2.5467	2.5467	3.4888	2.1845	2.7830	2.7830	2.8530	2.8530	3.5177	3.5177	2.2044	2.2044	1.1133	1.1133	2.7534	2.7534
C3	2.6295	1.5534		1.5412	1.5414	1.5414	2.2012	3.5726	2.2013	2.2013	2.2101	2.2101	2.1960	2.1960	2.9352	2.9352	2.1709	2.1709	2.2014	2.2014
C4	3.9274	2.5019	1.5412		2.5082	2.5082	1.1099	4.6861	2.7814	2.7814	3.4944	3.4944	2.7421	2.7421	4.3178	4.3178	2.6799	2.6799	1.1102	1.1102
C5	3.1350	2.5467	1.5414	2.5082		2.5185	2.7641	4.1295	1.1104	3.4977	1.1090	2.7784	1.1100	2.7831	2.8544	3.5572	2.7815	3.4936	2.7693	3.4902
C6	3.1350	2.5467	1.5414	2.5082	2.5185		2.7641	4.1295	3.4977	1.1104	2.7784	1.1090	2.7831	1.1100	3.5572	2.8544	3.4936	2.7815	3.4902	2.7693
H7	4.8009	3.4888	2.2012	1.1099	2.7641	2.7641		5.6578	3.1445	3.1445	3.7826	3.7826	2.5310	2.5310	5.0761	5.0761	3.7116	3.7116	1.7929	1.7929
H8	1.1089	2.1845	3.5726	4.6861	4.1295	4.1295	5.6578		4.2538	4.2538	3.8788	3.8788	5.2023	5.2023	1.7839	1.7839	2.4956	2.4956	4.8271	4.8271
H9	3.4418	2.7830	2.2013	2.7814	1.1104	3.4977	3.1445	4.2538		4.3681	1.7931	3.8040	1.7919	3.8089	3.0472	4.1353	2.5570	3.7801	2.5795	3.8053
H10	3.4418	2.7830	2.2013	2.7814	3.4977	1.1104	3.1445	4.2538	4.3681		3.8040	1.7931	3.8089	1.7919	4.1353	3.0472	3.7801	2.5570	3.8053	2.5795
H11	2.8576	2.8530	2.2101	3.4944	1.1090	2.7784	3.7826	3.8788	1.7931	3.8040		2.5767	1.7872	3.1397	2.2988	3.1456	3.2243	3.8688	3.8074	4.3718
H12	2.8576	2.8530	2.2101	3.4944	2.7784	1.1090	3.7826	3.8788	3.8040	1.7931	2.5767		3.1397	1.7872	3.1456	2.2988	3.8688	3.2243	4.3718	3.8074
H13	4.1727	3.5177	2.1960	2.7421	1.1100	2.7831	2.5310	5.2023	1.7919	3.8089	1.7872	3.1397		2.5863	3.8937	4.4484	3.7755	4.3409	3.0973	3.7719
H14	4.1727	3.5177	2.1960	2.7421	2.7831	1.1100	2.5310	5.2023	3.8089	1.7919	3.1397	1.7872	2.5863		4.4484	3.8937	4.3409	3.7755	3.7719	3.0973
H15	1.1093	2.2044	2.9352	4.3178	2.8544	3.5572	5.0761	1.7839	3.0472	4.1353	2.2988	3.1456	3.8937	4.4484		1.7892	2.5490	3.1100	4.4915	4.8353
H16	1.1093	2.2044	2.9352	4.3178	3.5572	2.8544	5.0761	1.7839	4.1353	3.0472	3.1456	2.2988	4.4484	3.8937	1.7892		3.1100	2.5490	4.8353	4.4915
H17	2.1672	1.1133	2.1709	2.6799	2.7815	3.4936	3.7116	2.4956	2.5570	3.7801	3.2243	3.8688	3.7755	4.3409	2.5490	3.1100		1.7743	2.4565	3.0354
H18	2.1672	1.1133	2.1709	2.6799	3.4936	2.7815	3.7116	2.4956	3.7801	2.5570	3.8688	3.2243	4.3409	3.7755	3.1100	2.5490	1.7743		3.0354	2.4565
H19	4.2087	2.7534	2.2014	1.1102	2.7693	3.4902	1.7929	4.8271	2.5795	3.8053	3.8074	4.3718	3.0973	3.7719	4.4915	4.8353	2.4565	3.0354		1.7918
H20	4.2087	2.7534	2.2014	1.1102	3.4902	2.7693	1.7929	4.8271	3.8053	2.5795	4.3718	3.8074	3.7719	3.0973	4.8353	4.4915	3.0354	2.4565	1.7918

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	116.911	C1	C2	H17	108.995
C1	C2	H18	108.995	C2	C1	H8	110.600
C2	C1	H15	112.157	C2	C1	H16	112.157
C2	C3	C4	107.891	C2	C3	C5	110.754
C2	C3	C6	110.754	C3	C2	H17	107.851
C3	C2	H18	107.851	C3	C4	H7	111.210
C3	C4	H19	111.212	C3	C4	H20	111.212
C3	C5	H9	111.184	C3	C5	H11	111.965
C3	C5	H13	110.792	C3	C6	H10	111.184
C3	C6	H12	111.965	C3	C6	H14	110.792
C4	C3	C5	108.911	C4	C3	C6	108.911
C5	C3	C6	109.566	H7	C4	H19	107.715
H7	C4	H20	107.715	H8	C1	H15	107.073
H8	C1	H16	107.073	H9	C5	H11	107.790
H9	C5	H13	107.614	H10	C6	H12	107.790
H10	C6	H14	107.614	H11	C5	H13	107.296
H12	C6	H14	107.296	H15	C1	H16	107.501
H17	C2	H18	105.666	H19	C4	H20	107.599

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.048
2	C	0.004
3	C	-0.330
4	C	0.032
5	C	0.029
6	C	0.029
7	H	0.017
8	H	0.028
9	H	0.019
10	H	0.019
11	H	0.023
12	H	0.023
13	H	0.020
14	H	0.020
15	H	0.032
16	H	0.032
17	H	0.008
18	H	0.008
19	H	0.018
20	H	0.018

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

	x	y	z	Total
	0.049	-0.015	0.000	0.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.882	0.160	0.000
y	0.160	-42.371	0.000
z	0.000	0.000	-42.026

Traceless
	x	y	z
x	0.316	0.160	0.000
y	0.160	-0.417	0.000
z	0.000	0.000	0.100

Polar
3z²-r²	0.201
x²-y²	0.489
xy	0.160
xz	0.000
yz	0.000

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

	x	y	z
x	11.088	-0.488	0.000
y	-0.488	10.568	0.000
z	0.000	0.000	10.238

<r²> (average value of r²) Å²

<r²>	198.508
(<r²>)^1/2	14.089

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

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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