CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-235.441711
Energy at 298.15K	-235.457295
HF Energy	-235.441711
Nuclear repulsion energy	266.394403

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	2939	92.45
2	A'	3222	2928	179.26
3	A'	3219	2925	3.67
4	A'	3210	2917	2.00
5	A'	3173	2883	7.27
6	A'	3166	2876	37.34
7	A'	3153	2865	49.88
8	A'	3148	2860	20.12
9	A'	1640	1490	11.47
10	A'	1631	1482	6.90
11	A'	1629	1480	4.46
12	A'	1612	1465	0.01
13	A'	1604	1457	0.25
14	A'	1558	1415	4.34
15	A'	1541	1400	2.97
16	A'	1528	1389	5.87
17	A'	1498	1361	0.01
18	A'	1387	1261	3.67
19	A'	1342	1220	6.68
20	A'	1185	1077	1.44
21	A'	1096	996	0.56
22	A'	1089	990	2.25
23	A'	1001	910	0.30
24	A'	934	848	0.09
25	A'	749	681	0.13
26	A'	517	470	0.09
27	A'	435	395	0.09
28	A'	380	345	0.00
29	A'	292	265	0.02
30	A'	270	245	0.01
31	A"	3240	2944	46.96
32	A"	3224	2929	73.24
33	A"	3215	2921	32.91
34	A"	3209	2916	0.11
35	A"	3175	2885	16.36
36	A"	3156	2868	45.20
37	A"	1634	1484	0.13
38	A"	1622	1474	9.98
39	A"	1607	1460	0.18
40	A"	1603	1456	0.12
41	A"	1529	1389	7.34
42	A"	1446	1314	0.73
43	A"	1354	1230	2.30
44	A"	1198	1088	0.03
45	A"	1081	983	0.43
46	A"	1038	943	0.01
47	A"	1002	910	0.00
48	A"	843	766	1.47
49	A"	447	406	0.06
50	A"	356	324	0.00
51	A"	306	278	0.00
52	A"	266	242	0.00
53	A"	213	194	0.00
54	A"	84	76	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43645.7 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 39656.4 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 HF/TZVP

A	B	C
0.14365	0.08310	0.08278

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.912	-1.062	0.000
C2	1.166	0.272	0.000
C3	-0.376	0.215	0.000
C4	-0.900	1.658	0.000
C5	-0.900	-0.499	1.252
C6	-0.900	-0.499	-1.252
H7	-1.985	1.678	0.000
H8	2.983	-0.885	0.000
H9	-0.520	-0.032	2.155
H10	-0.520	-0.032	-2.155
H11	-0.614	-1.545	1.271
H12	-0.614	-1.545	-1.271
H13	-1.984	-0.459	1.289
H14	-1.984	-0.459	-1.289
H15	1.683	-1.656	0.877
H16	1.683	-1.656	-0.877
H17	1.484	0.844	0.869
H18	1.484	0.844	-0.869
H19	-0.558	2.198	0.877
H20	-0.558	2.198	-0.877

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		1.5281	2.6203	3.9118	3.1291	3.1291	4.7637	1.0850	3.4092	3.4092	2.8688	2.8688	4.1479	4.1479	1.0839	1.0839	2.1376	2.1376	4.1833	4.1833
C2	1.5281		1.5432	2.4878	2.5360	2.5360	3.4507	2.1538	2.7536	2.7536	2.8435	2.8435	3.4814	3.4814	2.1804	2.1804	1.0875	1.0875	2.7302	2.7302
C3	2.6203	1.5432		1.5346	1.5339	1.5339	2.1745	3.5343	2.1743	2.1743	2.1841	2.1841	2.1685	2.1685	2.9172	2.9172	2.1465	2.1465	2.1763	2.1763
C4	3.9118	2.4878	1.5346		2.4941	2.4941	1.0854	4.6412	2.7649	2.7649	3.4574	3.4574	2.7050	2.7050	4.2920	4.2920	2.6642	2.6642	1.0859	1.0859
C5	3.1291	2.5360	1.5339	2.4941		2.5040	2.7359	4.0977	1.0856	3.4602	1.0840	2.7462	1.0855	2.7631	2.8547	3.5412	2.7625	3.4617	2.7452	3.4540
C6	3.1291	2.5360	1.5339	2.4941	2.5040		2.7359	4.0977	3.4602	1.0856	2.7462	1.0840	2.7631	1.0855	3.5412	2.8547	3.4617	2.7625	3.4540	2.7452
H7	4.7637	3.4507	2.1745	1.0854	2.7359	2.7359		5.5900	3.1168	3.1168	3.7258	3.7258	2.4954	2.4954	5.0337	5.0337	3.6717	3.6717	1.7543	1.7543
H8	1.0850	2.1538	3.5343	4.6412	4.0977	4.0977	5.5900		4.2005	4.2005	3.8712	3.8712	5.1489	5.1489	1.7473	1.7473	2.4479	2.4479	4.7766	4.7766
H9	3.4092	2.7536	2.1743	2.7649	1.0856	3.4602	3.1168	4.2005		4.3107	1.7547	3.7468	1.7535	3.7669	3.0211	4.0848	2.5372	3.7321	2.5710	3.7649
H10	3.4092	2.7536	2.1743	2.7649	3.4602	1.0856	3.1168	4.2005	4.3107		3.7468	1.7547	3.7669	1.7535	4.0848	3.0211	3.7321	2.5372	3.7649	2.5710
H11	2.8688	2.8435	2.1841	3.4574	1.0840	2.7462	3.7258	3.8712	1.7547	3.7468		2.5425	1.7484	3.1004	2.3329	3.1465	3.2041	3.8320	3.7644	4.3165
H12	2.8688	2.8435	2.1841	3.4574	2.7462	1.0840	3.7258	3.8712	3.7468	1.7547	2.5425		3.1004	1.7484	3.1465	2.3329	3.8320	3.2041	4.3165	3.7644
H13	4.1479	3.4814	2.1685	2.7050	1.0855	2.7631	2.4954	5.1489	1.7535	3.7669	1.7484	3.1004		2.5785	3.8793	4.4238	3.7279	4.2869	3.0438	3.7134
H14	4.1479	3.4814	2.1685	2.7050	2.7631	1.0855	2.4954	5.1489	3.7669	1.7535	3.1004	1.7484	2.5785		4.4238	3.8793	4.2869	3.7279	3.7134	3.0438
H15	1.0839	2.1804	2.9172	4.2920	2.8547	3.5412	5.0337	1.7473	3.0211	4.0848	2.3329	3.1465	3.8793	4.4238		1.7534	2.5081	3.0558	4.4588	4.7914
H16	1.0839	2.1804	2.9172	4.2920	3.5412	2.8547	5.0337	1.7473	4.0848	3.0211	3.1465	2.3329	4.4238	3.8793	1.7534		3.0558	2.5081	4.7914	4.4588
H17	2.1376	1.0875	2.1465	2.6642	2.7625	3.4617	3.6717	2.4479	2.5372	3.7321	3.2041	3.8320	3.7279	4.2869	2.5081	3.0558		1.7378	2.4501	3.0087
H18	2.1376	1.0875	2.1465	2.6642	3.4617	2.7625	3.6717	2.4479	3.7321	2.5372	3.8320	3.2041	4.2869	3.7279	3.0558	2.5081	1.7378		3.0087	2.4501
H19	4.1833	2.7302	2.1763	1.0859	2.7452	3.4540	1.7543	4.7766	2.5710	3.7649	3.7644	4.3165	3.0438	3.7134	4.4588	4.7914	2.4501	3.0087		1.7548
H20	4.1833	2.7302	2.1763	1.0859	3.4540	2.7452	1.7543	4.7766	3.7649	2.5710	4.3165	3.7644	3.7134	3.0438	4.7914	4.4588	3.0087	2.4501	1.7548

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	117.113	C1	C2	H17	108.451
C1	C2	H18	108.451	C2	C1	H8	109.862
C2	C1	H15	112.058	C2	C1	H16	112.058
C2	C3	C4	107.857	C2	C3	C5	111.007
C2	C3	C6	111.007	C3	C2	H17	108.112
C3	C2	H18	108.112	C3	C4	H7	111.022
C3	C4	H19	111.138	C3	C4	H20	111.138
C3	C5	H9	111.048	C3	C5	H11	111.941
C3	C5	H13	110.594	C3	C6	H10	111.048
C3	C6	H12	111.941	C3	C6	H14	110.594
C4	C3	C5	108.741	C4	C3	C6	108.741
C5	C3	C6	109.419	H7	C4	H19	107.793
H7	C4	H20	107.793	H8	C1	H15	107.341
H8	C1	H16	107.341	H9	C5	H11	107.948
H9	C5	H13	107.734	H10	C6	H12	107.948
H10	C6	H14	107.734	H11	C5	H13	107.395
H12	C6	H14	107.395	H15	C1	H16	107.956
H17	C2	H18	106.068	H19	C4	H20	107.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.324
2	C	-0.120
3	C	0.291
4	C	-0.314
5	C	-0.365
6	C	-0.365
7	H	0.088
8	H	0.092
9	H	0.085
10	H	0.085
11	H	0.094
12	H	0.094
13	H	0.089
14	H	0.089
15	H	0.085
16	H	0.085
17	H	0.072
18	H	0.072
19	H	0.084
20	H	0.084

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

	x	y	z	Total
	0.055	0.008	0.000	0.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.305	0.252	0.000
y	0.252	-42.796	0.000
z	0.000	0.000	-42.319

Traceless
	x	y	z
x	0.252	0.252	0.000
y	0.252	-0.484	0.000
z	0.000	0.000	0.232

Polar
3z²-r²	0.463
x²-y²	0.491
xy	0.252
xz	0.000
yz	0.000

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

	x	y	z
x	10.496	-0.385	0.000
y	-0.385	10.078	0.000
z	0.000	0.000	9.850

<r²> (average value of r²) Å²

<r²>	196.462
(<r²>)^1/2	14.016

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

using model chemistry: HF/TZVP

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/TZVP

States and conformations

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