CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-237.000534
Energy at 298.15K	-237.015528
Nuclear repulsion energy	263.676761

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3016	3007	67.88
2	A'	3009	3000	75.02
3	A'	3005	2996	57.06
4	A'	2998	2989	0.23
5	A'	2963	2954	22.00
6	A'	2955	2947	16.77
7	A'	2944	2935	37.42
8	A'	2930	2922	30.69
9	A'	1487	1482	11.49
10	A'	1478	1474	4.84
11	A'	1476	1472	5.42
12	A'	1458	1454	0.07
13	A'	1449	1445	0.04
14	A'	1397	1393	3.03
15	A'	1379	1375	5.61
16	A'	1365	1361	4.30
17	A'	1334	1330	0.39
18	A'	1225	1221	3.34
19	A'	1195	1191	7.11
20	A'	1064	1061	1.80
21	A'	988	985	2.90
22	A'	984	981	1.34
23	A'	895	893	0.52
24	A'	834	832	0.14
25	A'	680	677	0.21
26	A'	472	470	0.22
27	A'	398	397	0.06
28	A'	345	344	0.01
29	A'	269	268	0.05
30	A'	250	250	0.02
31	A"	3021	3012	37.90
32	A"	3010	3001	29.90
33	A"	3002	2993	38.28
34	A"	2998	2989	0.12
35	A"	2954	2945	19.63
36	A"	2948	2939	42.51
37	A"	1480	1476	0.00
38	A"	1471	1466	9.68
39	A"	1457	1453	0.15
40	A"	1450	1446	0.16
41	A"	1364	1360	5.94
42	A"	1300	1296	0.79
43	A"	1207	1203	2.46
44	A"	1077	1074	0.20
45	A"	975	972	0.64
46	A"	939	936	0.01
47	A"	898	896	0.00
48	A"	769	767	2.00
49	A"	410	408	0.05
50	A"	326	325	0.00
51	A"	276	275	0.00
52	A"	242	242	0.00
53	A"	214	213	0.01
54	A"	100	100	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40065.2 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 39945.0 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 BLYP/cc-pVTZ

A	B	C
0.14083	0.08143	0.08114

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.025	-2.210	0.000
C2	0.820	-0.889	0.000
C3	0.000	0.440	0.000
C4	1.005	1.619	0.000
C5	-0.888	0.540	1.265
C6	-0.888	0.540	-1.265
H7	0.482	2.584	0.000
H8	0.713	-3.065	0.000
H9	-0.285	0.457	2.180
H10	-0.285	0.457	-2.180
H11	-1.651	-0.247	1.292
H12	-1.651	-0.247	-1.292
H13	-1.410	1.506	1.297
H14	-1.410	1.506	-1.297
H15	-0.614	-2.307	0.886
H16	-0.614	-2.307	-0.886
H17	1.483	-0.877	0.878
H18	1.483	-0.877	-0.878
H19	1.652	1.589	0.887
H20	1.652	1.589	-0.887

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		1.5412	2.6493	3.9523	3.1617	3.1617	4.8158	1.0975	3.4578	3.4578	2.8862	2.8862	4.1888	4.1888	1.0968	1.0968	2.1617	2.1617	4.2266	4.2266
C2	1.5412		1.5614	2.5153	2.5614	2.5614	3.4901	2.1783	2.7897	2.7897	2.8612	2.8612	3.5200	3.5200	2.2024	2.2024	1.1007	1.1007	2.7607	2.7607
C3	2.6493	1.5614		1.5500	1.5490	1.5490	2.1983	3.5762	2.1983	2.1983	2.2060	2.2060	2.1924	2.1924	2.9504	2.9504	2.1691	2.1691	2.1997	2.1997
C4	3.9523	2.5153	1.5500		2.5198	2.5198	1.0982	4.6932	2.7869	2.7869	3.4940	3.4940	2.7438	2.7438	4.3383	4.3383	2.6892	2.6892	1.0984	1.0984
C5	3.1617	2.5614	1.5490	2.5198		2.5307	2.7668	4.1425	1.0985	3.4984	1.0967	2.7827	1.0981	2.7877	2.8853	3.5791	2.7893	3.4966	2.7740	3.4908
C6	3.1617	2.5614	1.5490	2.5198	2.5307		2.7668	4.1425	3.4984	1.0985	2.7827	1.0967	2.7877	1.0981	3.5791	2.8853	3.4966	2.7893	3.4908	2.7740
H7	4.8158	3.4901	2.1983	1.0982	2.7668	2.7668		5.6541	3.1410	3.1410	3.7729	3.7729	2.5345	2.5345	5.0902	5.0902	3.7091	3.7091	1.7744	1.7744
H8	1.0975	2.1783	3.5762	4.6932	4.1425	4.1425	5.6541		4.2600	4.2600	3.8983	3.8983	5.2038	5.2038	1.7664	1.7664	2.4801	2.4801	4.8299	4.8299
H9	3.4578	2.7897	2.1983	2.7869	1.0985	3.4984	3.1410	4.2600		4.3594	1.7745	3.7968	1.7735	3.8020	3.0689	4.1406	2.5686	3.7757	2.5894	3.8000
H10	3.4578	2.7897	2.1983	2.7869	3.4984	1.0985	3.1410	4.2600	4.3594		3.7968	1.7745	3.8020	1.7735	4.1406	3.0689	3.7757	2.5686	3.8000	2.5894
H11	2.8862	2.8612	2.2060	3.4940	1.0967	2.7827	3.7729	3.8983	1.7745	3.7968		2.5845	1.7694	3.1363	2.3415	3.1722	3.2233	3.8639	3.8007	4.3625
H12	2.8862	2.8612	2.2060	3.4940	2.7827	1.0967	3.7729	3.8983	3.7968	1.7745	2.5845		3.1363	1.7694	3.1722	2.3415	3.8639	3.2233	4.3625	3.8007
H13	4.1888	3.5200	2.1924	2.7438	1.0981	2.7877	2.5345	5.2038	1.7735	3.8020	1.7694	3.1363		2.5943	3.9165	4.4651	3.7713	4.3337	3.0905	3.7623
H14	4.1888	3.5200	2.1924	2.7438	2.7877	1.0981	2.5345	5.2038	3.8020	1.7735	3.1363	1.7694	2.5943		4.4651	3.9165	4.3337	3.7713	3.7623	3.0905
H15	1.0968	2.2024	2.9504	4.3383	2.8853	3.5791	5.0902	1.7664	3.0689	4.1406	2.3415	3.1722	3.9165	4.4651		1.7723	2.5379	3.0911	4.5069	4.8433
H16	1.0968	2.2024	2.9504	4.3383	3.5791	2.8853	5.0902	1.7664	4.1406	3.0689	3.1722	2.3415	4.4651	3.9165	1.7723		3.0911	2.5379	4.8433	4.5069
H17	2.1617	1.1007	2.1691	2.6892	2.7893	3.4966	3.7091	2.4801	2.5686	3.7757	3.2233	3.8639	3.7713	4.3337	2.5379	3.0911		1.7568	2.4719	3.0377
H18	2.1617	1.1007	2.1691	2.6892	3.4966	2.7893	3.7091	2.4801	3.7757	2.5686	3.8639	3.2233	4.3337	3.7713	3.0911	2.5379	1.7568		3.0377	2.4719
H19	4.2266	2.7607	2.1997	1.0984	2.7740	3.4908	1.7744	4.8299	2.5894	3.8000	3.8007	4.3625	3.0905	3.7623	4.5069	4.8433	2.4719	3.0377		1.7744
H20	4.2266	2.7607	2.1997	1.0984	3.4908	2.7740	1.7744	4.8299	3.8000	2.5894	4.3625	3.8007	3.7623	3.0905	4.8433	4.5069	3.0377	2.4719	1.7744

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	117.278	C1	C2	H17	108.669
C1	C2	H18	108.669	C2	C1	H8	110.149
C2	C1	H15	112.107	C2	C1	H16	112.107
C2	C3	C4	107.879	C2	C3	C5	110.873
C2	C3	C6	110.873	C3	C2	H17	107.884
C3	C2	H18	107.884	C3	C4	H7	111.074
C3	C4	H19	111.168	C3	C4	H20	111.168
C3	C5	H9	111.121	C3	C5	H11	111.844
C3	C5	H13	110.687	C3	C6	H10	111.121
C3	C6	H12	111.844	C3	C6	H14	110.687
C4	C3	C5	108.802	C4	C3	C6	108.802
C5	C3	C6	109.550	H7	C4	H19	107.762
H7	C4	H20	107.762	H8	C1	H15	107.221
H8	C1	H16	107.221	H9	C5	H11	107.869
H9	C5	H13	107.685	H10	C6	H12	107.869
H10	C6	H14	107.685	H11	C5	H13	107.453
H12	C6	H14	107.453	H15	C1	H16	107.790
H17	C2	H18	105.883	H19	C4	H20	107.743

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.300
2	C	-0.114
3	C	0.191
4	C	-0.281
5	C	-0.281
6	C	-0.281
7	H	0.075
8	H	0.088
9	H	0.074
10	H	0.074
11	H	0.078
12	H	0.078
13	H	0.076
14	H	0.076
15	H	0.085
16	H	0.085
17	H	0.064
18	H	0.064
19	H	0.075
20	H	0.075

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

	x	y	z	Total
	0.034	-0.048	0.000	0.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.068	-0.349	0.000
y	-0.349	-43.198	0.000
z	0.000	0.000	-42.918

Traceless
	x	y	z
x	-0.010	-0.349	0.000
y	-0.349	-0.205	0.000
z	0.000	0.000	0.214

Polar
3z²-r²	0.429
x²-y²	0.130
xy	-0.349
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>	200.315
(<r²>)^1/2	14.153

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

using model chemistry: BLYP/cc-pVTZ

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: BLYP/cc-pVTZ

States and conformations

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