CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-237.021982
Energy at 298.15K	-237.037084
Nuclear repulsion energy	265.815593

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3002	44.30
2	A'	3117	2997	54.04
3	A'	3112	2992	61.59
4	A'	3106	2987	0.27
5	A'	3048	2930	21.19
6	A'	3038	2920	9.59
7	A'	3028	2911	35.64
8	A'	3019	2903	27.68
9	A'	1514	1455	10.10
10	A'	1504	1446	5.76
11	A'	1501	1443	5.18
12	A'	1481	1423	0.02
13	A'	1470	1414	0.03
14	A'	1422	1367	3.92
15	A'	1403	1349	6.00
16	A'	1390	1336	5.68
17	A'	1365	1312	0.06
18	A'	1277	1228	3.81
19	A'	1238	1191	8.06
20	A'	1095	1053	1.51
21	A'	1038	998	2.66
22	A'	1007	968	2.95
23	A'	937	900	0.91
24	A'	881	847	0.18
25	A'	717	689	0.33
26	A'	479	460	0.44
27	A'	401	385	0.02
28	A'	349	335	0.01
29	A'	276	265	0.06
30	A'	254	244	0.02
31	A"	3129	3008	31.54
32	A"	3116	2995	22.25
33	A"	3108	2988	30.53
34	A"	3106	2986	0.37
35	A"	3058	2940	18.20
36	A"	3032	2915	35.45
37	A"	1508	1449	0.01
38	A"	1496	1438	9.47
39	A"	1478	1421	0.15
40	A"	1471	1414	0.21
41	A"	1389	1335	8.26
42	A"	1331	1280	0.64
43	A"	1245	1197	1.75
44	A"	1100	1057	0.36
45	A"	995	956	0.50
46	A"	951	914	0.02
47	A"	940	904	0.26
48	A"	781	750	2.53
49	A"	412	396	0.01
50	A"	331	318	0.01
51	A"	287	276	0.00
52	A"	249	239	0.00
53	A"	211	203	0.01
54	A"	92	89	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41199.7 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 39609.4 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 B3PW91/6-31G(2df,p)

A	B	C
0.14316	0.08310	0.08279

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.029	-2.183	0.000
C2	0.818	-0.876	0.000
C3	0.000	0.434	0.000
C4	0.990	1.608	0.000
C5	-0.880	0.528	1.253
C6	-0.880	0.528	-1.253
H7	0.464	2.569	0.000
H8	0.711	-3.040	0.000
H9	-0.280	0.444	2.166
H10	-0.280	0.444	-2.166
H11	-1.641	-0.258	1.277
H12	-1.641	-0.258	-1.277
H13	-1.404	1.491	1.288
H14	-1.404	1.491	-1.288
H15	-0.609	-2.278	0.884
H16	-0.609	-2.278	-0.884
H17	1.481	-0.862	0.876
H18	1.481	-0.862	-0.876
H19	1.636	1.581	0.885
H20	1.636	1.581	-0.885

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		1.5276	2.6179	3.9111	3.1228	3.1228	4.7723	1.0948	3.4190	3.4190	2.8506	2.8506	4.1485	4.1485	1.0945	1.0945	2.1502	2.1502	4.1881	4.1881
C2	1.5276		1.5446	2.4894	2.5354	2.5354	3.4629	2.1664	2.7640	2.7640	2.8392	2.8392	3.4923	3.4923	2.1880	2.1880	1.0987	1.0987	2.7366	2.7366
C3	2.6179	1.5446		1.5353	1.5345	1.5345	2.1845	3.5458	2.1844	2.1844	2.1919	2.1919	2.1784	2.1784	2.9174	2.9174	2.1546	2.1546	2.1854	2.1854
C4	3.9111	2.4894	1.5353		2.4968	2.4968	1.0959	4.6555	2.7679	2.7679	3.4693	3.4693	2.7209	2.7209	4.2944	4.2944	2.6662	2.6662	1.0961	1.0961
C5	3.1228	2.5354	1.5345	2.4968		2.5067	2.7462	4.1030	1.0962	3.4731	1.0946	2.7572	1.0958	2.7675	2.8439	3.5384	2.7665	3.4707	2.7526	3.4661
C6	3.1228	2.5354	1.5345	2.4968	2.5067		2.7462	4.1030	3.4731	1.0962	2.7572	1.0946	2.7675	1.0958	3.5384	2.8439	3.4707	2.7665	3.4661	2.7526
H7	4.7723	3.4629	2.1845	1.0959	2.7462	2.7462		5.6139	3.1247	3.1247	3.7491	3.7491	2.5120	2.5120	5.0429	5.0429	3.6845	3.6845	1.7701	1.7701
H8	1.0948	2.1664	3.5458	4.6555	4.1030	4.1030	5.6139		4.2199	4.2199	3.8601	3.8601	5.1628	5.1628	1.7622	1.7622	2.4700	2.4700	4.7948	4.7948
H9	3.4190	2.7640	2.1844	2.7679	1.0962	3.4731	3.1247	4.2199		4.3328	1.7709	3.7690	1.7694	3.7807	3.0268	4.1016	2.5439	3.7501	2.5705	3.7784
H10	3.4190	2.7640	2.1844	2.7679	3.4731	1.0962	3.1247	4.2199	4.3328		3.7690	1.7709	3.7807	1.7694	4.1016	3.0268	3.7501	2.5439	3.7784	2.5705
H11	2.8506	2.8392	2.1919	3.4693	1.0946	2.7572	3.7491	3.8601	1.7709	3.7690		2.5548	1.7650	3.1140	2.3021	3.1332	3.2054	3.8407	3.7786	4.3359
H12	2.8506	2.8392	2.1919	3.4693	2.7572	1.0946	3.7491	3.8601	3.7690	1.7709	2.5548		3.1140	1.7650	3.1332	2.3021	3.8407	3.2054	4.3359	3.7786
H13	4.1485	3.4923	2.1784	2.7209	1.0958	2.7675	2.5120	5.1628	1.7694	3.7807	1.7650	3.1140		2.5764	3.8729	4.4221	3.7454	4.3061	3.0678	3.7379
H14	4.1485	3.4923	2.1784	2.7209	2.7675	1.0958	2.5120	5.1628	3.7807	1.7694	3.1140	1.7650	2.5764		4.4221	3.8729	4.3061	3.7454	3.7379	3.0678
H15	1.0945	2.1880	2.9174	4.2944	2.8439	3.5384	5.0429	1.7622	3.0268	4.1016	2.3021	3.1332	3.8729	4.4221		1.7683	2.5252	3.0782	4.4654	4.8031
H16	1.0945	2.1880	2.9174	4.2944	3.5384	2.8439	5.0429	1.7622	4.1016	3.0268	3.1332	2.3021	4.4221	3.8729	1.7683		3.0782	2.5252	4.8031	4.4654
H17	2.1502	1.0987	2.1546	2.6662	2.7665	3.4707	3.6845	2.4700	2.5439	3.7501	3.2054	3.8407	3.7454	4.3061	2.5252	3.0782		1.7521	2.4483	3.0159
H18	2.1502	1.0987	2.1546	2.6662	3.4707	2.7665	3.6845	2.4700	3.7501	2.5439	3.8407	3.2054	4.3061	3.7454	3.0782	2.5252	1.7521		3.0159	2.4483
H19	4.1881	2.7366	2.1854	1.0961	2.7526	3.4661	1.7701	4.7948	2.5705	3.7784	3.7786	4.3359	3.0678	3.7379	4.4654	4.8031	2.4483	3.0159		1.7701
H20	4.1881	2.7366	2.1854	1.0961	3.4661	2.7526	1.7701	4.7948	3.7784	2.5705	4.3359	3.7786	3.7379	3.0678	4.8031	4.4654	3.0159	2.4483	1.7701

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	116.886	C1	C2	H17	108.814
C1	C2	H18	108.814	C2	C1	H8	110.310
C2	C1	H15	112.061	C2	C1	H16	112.061
C2	C3	C4	107.854	C2	C3	C5	110.855
C2	C3	C6	110.855	C3	C2	H17	108.009
C3	C2	H18	108.009	C3	C4	H7	111.148
C3	C4	H19	111.204	C3	C4	H20	111.204
C3	C5	H9	111.179	C3	C5	H11	111.869
C3	C5	H13	110.724	C3	C6	H10	111.179
C3	C6	H12	111.869	C3	C6	H14	110.724
C4	C3	C5	108.846	C4	C3	C6	108.846
C5	C3	C6	109.524	H7	C4	H19	107.711
H7	C4	H20	107.711	H8	C1	H15	107.200
H8	C1	H16	107.200	H9	C5	H11	107.863
H9	C5	H13	107.648	H10	C6	H12	107.863
H10	C6	H14	107.648	H11	C5	H13	107.368
H12	C6	H14	107.368	H15	C1	H16	107.761
H17	C2	H18	105.754	H19	C4	H20	107.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.460
2	C	-0.217
3	C	0.205
4	C	-0.452
5	C	-0.452
6	C	-0.452
7	H	0.130
8	H	0.137
9	H	0.131
10	H	0.131
11	H	0.134
12	H	0.134
13	H	0.132
14	H	0.132
15	H	0.139
16	H	0.139
17	H	0.115
18	H	0.115
19	H	0.131
20	H	0.131

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

	x	y	z	Total
	0.032	-0.028	0.000	0.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.215	-0.335	0.000
y	-0.335	-41.354	0.000
z	0.000	0.000	-41.118

Traceless
	x	y	z
x	0.021	-0.335	0.000
y	-0.335	-0.188	0.000
z	0.000	0.000	0.166

Polar
3z²-r²	0.333
x²-y²	0.139
xy	-0.335
xz	0.000
yz	0.000

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

	x	y	z
x	9.546	-0.005	0.000
y	-0.005	10.578	0.000
z	0.000	0.000	9.540

<r²> (average value of r²) Å²

<r²>	196.004
(<r²>)^1/2	14.000

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

using model chemistry: B3PW91/6-31G(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: B3PW91/6-31G(2df,p)

States and conformations

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