CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-196.403359
Energy at 298.15K	-196.416567
HF Energy	-196.403359
Nuclear repulsion energy	192.893573

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	2920	55.15
2	A	3215	2909	95.14
3	A	3209	2903	118.74
4	A	3206	2900	79.47
5	A	3204	2898	8.16
6	A	3195	2891	5.68
7	A	3165	2863	21.12
8	A	3154	2853	10.14
9	A	3151	2850	67.06
10	A	3144	2844	35.58
11	A	3135	2836	29.89
12	A	3120	2822	8.92
13	A	1631	1475	3.57
14	A	1624	1469	10.71
15	A	1621	1466	1.73
16	A	1616	1462	9.33
17	A	1612	1458	1.22
18	A	1605	1452	0.18
19	A	1600	1447	0.29
20	A	1544	1396	4.87
21	A	1537	1390	1.17
22	A	1529	1383	5.52
23	A	1513	1369	0.58
24	A	1485	1344	1.55
25	A	1442	1304	2.92
26	A	1404	1270	1.26
27	A	1306	1182	0.13
28	A	1289	1166	1.92
29	A	1261	1140	2.07
30	A	1113	1007	0.78
31	A	1098	994	1.21
32	A	1059	958	1.84
33	A	1034	935	0.06
34	A	1000	904	0.39
35	A	974	881	0.32
36	A	854	772	0.53
37	A	812	735	0.94
38	A	486	440	0.11
39	A	442	400	0.08
40	A	392	354	0.01
41	A	286	258	0.01
42	A	279	252	0.01
43	A	242	219	0.00
44	A	226	205	0.02
45	A	97	88	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37067.7 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 33531.4 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/daug-cc-pVTZ

A	B	C
0.24497	0.11199	0.08557

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.922	-0.598	0.293
H2	-2.206	-0.009	-1.192
H3	-2.190	0.987	0.249
C4	-2.094	-0.029	-0.113
H5	-0.775	-1.705	0.000
H6	-0.669	-0.644	1.372
C7	-0.762	-0.658	0.288
H8	0.350	-0.002	-1.408
C9	0.480	-0.003	-0.328
H10	-0.169	2.073	-0.170
H11	1.560	1.874	-0.317
H12	0.765	1.508	1.201
C13	0.665	1.447	0.121
H14	2.610	-0.393	-0.475
H15	1.632	-1.843	-0.365
H16	1.907	-0.861	1.061
C17	1.730	-0.823	-0.010

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7508	1.7464	1.0840	2.4339	2.4990	2.1610	3.7357	3.5088	3.8638	5.1549	4.3425	4.1327	5.5888	4.7669	4.8972	4.6672
H2	1.7508		1.7519	1.0853	2.5198	3.0566	2.1679	2.5654	2.8216	3.0871	4.3007	4.1059	3.4768	4.8843	4.3339	4.7668	4.1896
H3	1.7464	1.7519		1.0829	3.0518	2.4973	2.1789	3.1905	2.9053	2.3325	3.8953	3.1487	2.8948	5.0467	4.7955	4.5676	4.3256
C4	1.0840	1.0853	1.0829		2.1359	2.1481	1.5264	2.7658	2.5824	2.8507	4.1247	3.5018	3.1374	4.7314	4.1515	4.2517	3.9064
H5	2.4339	2.5198	3.0518	2.1359		1.7374	1.0860	2.4791	2.1395	3.8302	4.2846	3.7594	3.4674	3.6606	2.4379	3.0048	2.6549
H6	2.4990	3.0566	2.4973	2.1481	1.7374		1.0876	3.0296	2.1490	3.1638	3.7628	2.5912	2.7777	3.7711	3.1220	2.6037	2.7738
C7	2.1610	2.1679	2.1789	1.5264	1.0860	1.0876		2.1319	1.5332	2.8322	3.4884	2.8028	2.5488	3.4673	2.7500	2.7862	2.5150
H8	3.7357	2.5654	3.1905	2.7658	2.4791	3.0296	2.1319		1.0883	2.4724	2.4852	3.0433	2.1309	2.4760	2.4739	3.0425	2.1289
C9	3.5088	2.8216	2.9053	2.5824	2.1395	2.1490	1.5332	1.0883		2.1807	2.1654	2.1678	1.5292	2.1706	2.1718	2.1684	1.5286
H10	3.8638	3.0871	2.3325	2.8507	3.8302	3.1638	2.8322	2.4724	2.1807		1.7471	1.7530	1.0825	3.7279	4.3152	3.7992	3.4671
H11	5.1549	4.3007	3.8953	4.1247	4.2846	3.7628	3.4884	2.4852	2.1654	1.7471		1.7521	1.0843	2.5027	3.7178	3.0814	2.7195
H12	4.3425	4.1059	3.1487	3.5018	3.7594	2.5912	2.8028	3.0433	2.1678	1.7530	1.7521		1.0862	3.1338	3.7985	2.6328	2.7979
C13	4.1327	3.4768	2.8948	3.1374	3.4674	2.7777	2.5488	2.1309	1.5292	1.0825	1.0843	1.0862		2.7431	3.4640	2.7846	2.5113
H14	5.5888	4.8843	5.0467	4.7314	3.6606	3.7711	3.4673	2.4760	2.1706	3.7279	2.5027	3.1338	2.7431		1.7526	1.7521	1.0843
H15	4.7669	4.3339	4.7955	4.1515	2.4379	3.1220	2.7500	2.4739	2.1718	4.3152	3.7178	3.7985	3.4640	1.7526		1.7528	1.0843
H16	4.8972	4.7668	4.5676	4.2517	3.0048	2.6037	2.7862	3.0425	2.1684	3.7992	3.0814	2.6328	2.7846	1.7521	1.7528		1.0859
C17	4.6672	4.1896	4.3256	3.9064	2.6549	2.7738	2.5150	2.1289	1.5286	3.4671	2.7195	2.7979	2.5113	1.0843	1.0843	1.0859

picture of Butane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.631	H1	C4	H3	107.402
H1	C4	C7	110.608	H2	C4	H3	107.805
H2	C4	C7	111.083	H3	C4	C7	112.118
C4	C7	H5	108.515	C4	C7	H6	109.369
C4	C7	C9	115.132	H5	C7	H6	106.129
H5	C7	C9	108.336	H6	C7	C9	108.980
C7	C9	H8	107.611	C7	C9	C13	112.665
C7	C9	C17	110.453	H8	C9	C13	107.805
H8	C9	C17	107.684	C9	C13	H10	112.094
C9	C13	H11	110.745	C9	C13	H12	110.827
C9	C17	H14	111.206	C9	C17	H15	111.298
C9	C17	H16	110.927	H10	C13	H11	107.471
H10	C13	H12	107.861	H11	C13	H12	107.659
C13	C9	C17	110.421	H14	C17	H15	107.835
H14	C17	H16	107.674	H15	C17	H16	107.735

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.253
2	H	0.372
3	H	0.357
4	C	-1.325
5	H	0.385
6	H	0.324
7	C	-0.463
8	H	0.255
9	C	0.878
10	H	0.354
11	H	0.316
12	H	0.416
13	C	-1.695
14	H	0.325
15	H	0.412
16	H	0.422
17	C	-1.586

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

	x	y	z	Total
	-0.032	-0.041	-0.076	0.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.083	0.290	-0.235
y	0.290	-35.694	0.093
z	-0.235	0.093	-34.954

Traceless
	x	y	z
x	-0.760	0.290	-0.235
y	0.290	-0.175	0.093
z	-0.235	0.093	0.935

Polar
3z²-r²	1.870
x²-y²	-0.389
xy	0.290
xz	-0.235
yz	0.093

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

	x	y	z
x	9.851	-0.062	0.032
y	-0.062	8.977	-0.033
z	0.032	-0.033	8.133

<r²> (average value of r²) Å²

<r²>	157.588
(<r²>)^1/2	12.553

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)

using model chemistry: HF/daug-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 C5H12 (Butane, 2-methyl-)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)