CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-197.378953
Energy at 298.15K	-197.391938
HF Energy	-196.401656
Nuclear repulsion energy	194.178889

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 MP2=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3012	25.52
2	A	3163	3003	35.78
3	A	3157	2998	23.81
4	A	3157	2997	30.04
5	A	3149	2989	46.79
6	A	3145	2985	5.40
7	A	3104	2947	21.33
8	A	3089	2933	22.46
9	A	3078	2923	30.39
10	A	3075	2919	26.78
11	A	3069	2914	22.08
12	A	3059	2904	2.31
13	A	1541	1463	2.32
14	A	1532	1454	15.40
15	A	1528	1451	3.28
16	A	1527	1449	11.08
17	A	1518	1441	2.50
18	A	1512	1435	0.00
19	A	1501	1425	0.05
20	A	1425	1353	6.11
21	A	1422	1350	4.76
22	A	1409	1338	8.16
23	A	1395	1325	0.99
24	A	1380	1311	0.25
25	A	1335	1268	0.98
26	A	1310	1244	1.20
27	A	1220	1158	0.59
28	A	1214	1152	0.13
29	A	1191	1131	1.97
30	A	1085	1031	0.26
31	A	1047	994	2.28
32	A	994	944	3.06
33	A	981	931	0.32
34	A	945	898	0.58
35	A	935	888	0.96
36	A	815	774	0.11
37	A	782	743	2.12
38	A	459	436	0.14
39	A	419	398	0.12
40	A	368	349	0.01
41	A	282	268	0.00
42	A	267	253	0.01
43	A	234	222	0.00
44	A	220	209	0.03
45	A	91	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35650.3 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 33846.4 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 MP2=FULL/cc-pVTZ

A	B	C
0.24904	0.11440	0.08747

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.889	-0.609	0.305
H2	-2.174	-0.007	-1.182
H3	-2.131	0.972	0.275
C4	-2.057	-0.043	-0.102
H5	-0.740	-1.728	-0.038
H6	-0.620	-0.680	1.356
C7	-0.735	-0.684	0.272
H8	0.349	-0.007	-1.424
C9	0.475	-0.004	-0.342
H10	-0.262	2.029	-0.163
H11	1.484	1.900	-0.305
H12	0.694	1.471	1.206
C13	0.601	1.435	0.122
H14	2.610	-0.317	-0.454
H15	1.672	-1.803	-0.347
H16	1.886	-0.792	1.076
C17	1.736	-0.776	-0.001

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7569	1.7531	1.0856	2.4474	2.5020	2.1563	3.7196	3.4790	3.7525	5.0789	4.2395	4.0484	5.5594	4.7603	4.8406	4.6382
H2	1.7569		1.7564	1.0868	2.5153	3.0513	2.1553	2.5339	2.7790	2.9736	4.2176	4.0137	3.3881	4.8490	4.3260	4.7115	4.1557
H3	1.7531	1.7564		1.0852	3.0530	2.4861	2.1664	3.1614	2.8504	2.1920	3.7777	3.0158	2.7751	4.9674	4.7493	4.4600	4.2525
C4	1.0856	1.0868	1.0852		2.1397	2.1446	1.5170	2.7451	2.5439	2.7424	4.0446	3.4016	3.0494	4.6888	4.1314	4.1833	3.8645
H5	2.4474	2.5153	3.0530	2.1397		1.7475	1.0883	2.4632	2.1308	3.7891	4.2636	3.7191	3.4385	3.6588	2.4330	3.0015	2.6525
H6	2.5020	3.0513	2.4861	2.1446	1.7475		1.0898	3.0197	2.1303	3.1263	3.7207	2.5247	2.7357	3.7205	3.0687	2.5239	2.7203
C7	2.1563	2.1553	2.1664	1.5170	1.0883	1.0898		2.1234	1.5177	2.7884	3.4548	2.7489	2.5092	3.4425	2.7256	2.7432	2.4871
H8	3.7196	2.5339	3.1614	2.7451	2.4632	3.0197	2.1234		1.0896	2.4715	2.4854	3.0362	2.1290	2.4802	2.4775	3.0380	2.1304
C9	3.4790	2.7790	2.8504	2.5439	2.1308	2.1303	1.5177	1.0896		2.1696	2.1550	2.1488	1.5167	2.1610	2.1616	2.1500	1.5170
H10	3.7525	2.9736	2.1920	2.7424	3.7891	3.1263	2.7884	2.4715	2.1696		1.7566	1.7598	1.0854	3.7198	4.2969	3.7560	3.4472
H11	5.0789	4.2176	3.7777	4.0446	4.2636	3.7207	3.4548	2.4854	2.1550	1.7566		1.7588	1.0863	2.4909	3.7085	3.0526	2.7046
H12	4.2395	4.0137	3.0158	3.4016	3.7191	2.5247	2.7489	3.0362	2.1488	1.7598	1.7588		1.0882	3.1027	3.7541	2.5616	2.7552
C13	4.0484	3.3881	2.7751	3.0494	3.4385	2.7357	2.5092	2.1290	1.5167	1.0854	1.0863	1.0882		2.7275	3.4432	2.7426	2.4880
H14	5.5594	4.8490	4.9674	4.6888	3.6588	3.7205	3.4425	2.4802	2.1610	3.7198	2.4909	3.1027	2.7275		1.7611	1.7584	1.0864
H15	4.7603	4.3260	4.7493	4.1314	2.4330	3.0687	2.7256	2.4775	2.1616	4.2969	3.7085	3.7541	3.4432	1.7611		1.7591	1.0864
H16	4.8406	4.7115	4.4600	4.1833	3.0015	2.5239	2.7432	3.0380	2.1500	3.7560	3.0526	2.5616	2.7426	1.7584	1.7591		1.0879
C17	4.6382	4.1557	4.2525	3.8645	2.6525	2.7203	2.4871	2.1304	1.5170	3.4472	2.7046	2.7552	2.4880	1.0864	1.0864	1.0879

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	107.943	H1	C4	H3	107.724
H1	C4	C7	110.804	H2	C4	H3	107.927
H2	C4	C7	110.652	H3	C4	C7	111.643
C4	C7	H5	109.322	C4	C7	H6	109.618
C4	C7	C9	113.920	H5	C7	H6	106.694
H5	C7	C9	108.581	H6	C7	C9	108.451
C7	C9	H8	107.934	C7	C9	C13	111.572
C7	C9	C17	110.086	H8	C9	C13	108.435
H8	C9	C17	108.526	C9	C13	H10	111.911
C9	C13	H11	110.678	C9	C13	H12	110.072
C9	C17	H14	111.136	C9	C17	H15	111.181
C9	C17	H16	110.163	H10	C13	H11	107.969
H10	C13	H12	108.121	H11	C13	H12	107.961
C13	C9	C17	110.196	H14	C17	H15	108.292
H14	C17	H16	107.945	H15	C17	H16	108.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/cc-pVTZ

States and conformations

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