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	hartrees
Energy at 0K	-196.523871
Energy at 298.15K	-196.534011
Nuclear repulsion energy	176.153434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3087	24.08
2	A	3152	3009	15.03
3	A	3141	2998	24.91
4	A	3136	2993	42.96
5	A	3131	2988	43.91
6	A	3099	2958	27.35
7	A	3092	2951	13.57
8	A	3059	2920	31.71
9	A	3046	2907	29.21
10	A	3036	2897	30.78
11	A	1742	1662	18.83
12	A	1530	1460	3.09
13	A	1523	1453	9.59
14	A	1516	1446	15.45
15	A	1507	1438	15.53
16	A	1493	1425	2.78
17	A	1460	1394	0.73
18	A	1427	1362	7.47
19	A	1422	1357	5.10
20	A	1368	1305	0.83
21	A	1326	1266	1.09
22	A	1286	1228	1.29
23	A	1127	1076	0.58
24	A	1106	1056	5.57
25	A	1063	1014	0.70
26	A	1038	991	1.24
27	A	1009	963	1.09
28	A	957	913	1.46
29	A	918	876	49.72
30	A	806	769	1.88
31	A	786	750	1.31
32	A	728	695	0.23
33	A	539	514	8.55
34	A	435	416	1.59
35	A	400	382	0.96
36	A	267	254	0.22
37	A	222	212	0.66
38	A	179	171	0.26
39	A	65	62	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.973	1.331	0.028
H2	0.361	1.879	-0.694
H3	2.017	1.456	-0.259
H4	0.826	1.821	0.997
C5	-1.904	0.080	-0.390
H6	-1.891	1.168	-0.489
H7	-2.895	-0.201	-0.026
H8	-1.779	-0.347	-1.387
C9	-0.815	-0.422	0.559
H10	-0.922	-1.502	0.693
H11	-0.970	0.028	1.547
C12	0.585	-0.118	0.096
C13	1.436	-1.087	-0.233
H14	1.155	-2.134	-0.178
H15	2.447	-0.872	-0.566

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0940	1.0906	1.0952	3.1639	2.9148	4.1596	3.5200	2.5593	3.4722	2.7890	1.5005	2.4754	3.4751	2.7159
H2	1.0940		1.7641	1.7546	2.9075	2.3704	3.9200	3.1642	2.8717	3.8728	3.1968	2.1584	3.1882	4.1225	3.4542
H3	1.0906	1.7641		1.7688	4.1571	3.9258	5.1887	4.3515	3.4954	4.2773	3.7717	2.1567	2.6082	3.6924	2.3866
H4	1.0952	1.7546	1.7688		3.5216	3.1649	4.3561	4.1436	2.8137	3.7670	2.5968	2.1511	3.2154	4.1385	3.5098
C5	3.1639	2.9075	4.1571	3.5216		1.0921	1.0923	1.0924	1.5286	2.1537	2.1506	2.5434	3.5416	3.7816	4.4566
H6	2.9148	2.3704	3.9258	3.1649	1.0921		1.7587	1.7646	2.1872	3.0763	2.5084	2.8508	4.0278	4.5028	4.7941
H7	4.1596	3.9200	5.1887	4.3561	1.0923	1.7587		1.7657	2.1715	2.4699	2.4962	3.4829	4.4256	4.4898	5.4102
H8	3.5200	3.1642	4.3515	4.1436	1.0924	1.7646	1.7657		2.1731	2.5291	3.0671	2.8005	3.4960	3.6419	4.3368
C9	2.5593	2.8717	3.4954	2.8137	1.5286	2.1872	2.1715	2.1731		1.0933	1.0975	1.5062	2.4775	2.7118	3.4795
H10	3.4722	3.8728	4.2773	3.7670	2.1537	3.0763	2.4699	2.5291	1.0933		1.7534	2.1322	2.5677	2.3395	3.6514
H11	2.7890	3.1968	3.7717	2.5968	2.1506	2.5084	2.4962	3.0671	1.0975	1.7534		2.1328	3.1946	3.4885	4.1175
C12	1.5005	2.1584	2.1567	2.1511	2.5434	2.8508	3.4829	2.8005	1.5062	2.1322	2.1328		1.3312	2.1129	2.1146
C13	2.4754	3.1882	2.6082	3.2154	3.5416	4.0278	4.4256	3.4960	2.4775	2.5677	3.1946	1.3312		1.0853	1.0853
H14	3.4751	4.1225	3.6924	4.1385	3.7816	4.5028	4.4898	3.6419	2.7118	2.3395	3.4885	2.1129	1.0853		1.8469
H15	2.7159	3.4542	2.3866	3.5098	4.4566	4.7941	5.4102	4.3368	3.4795	3.6514	4.1175	2.1146	1.0853	1.8469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.684	C1	C12	C13	121.776
H2	C1	H3	107.710	H2	C1	H4	106.548
H2	C1	C12	111.634	H3	C1	H4	108.043
H3	C1	C12	111.707	H4	C1	C12	110.968
C5	C9	H10	109.334	C5	C9	H11	108.853
C5	C9	C12	113.876	H6	C5	H7	107.248
H6	C5	H8	107.763	H6	C5	C9	112.072
H7	C5	H8	107.849	H7	C5	C9	110.796
H8	C5	C9	110.924	C9	C12	C13	121.540
H10	C9	H11	106.325	H10	C9	C12	109.188
H11	C9	C12	108.992	C12	C13	H14	121.605
C12	C13	H15	121.777	H14	C13	H15	116.617

All results from a given calculation for C₅H₁₀ (1-Butene, 2-methyl-)

using model chemistry: mPW1PW91/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.703
2	H	0.236
3	H	0.230
4	H	0.228
5	C	-0.656
6	H	0.223
7	H	0.224
8	H	0.227
9	C	-0.494
10	H	0.225
11	H	0.223
12	C	0.095
13	C	-0.469
14	H	0.206
15	H	0.206

	x	y	z	Total
	-0.338	0.350	0.115	0.500
CHELPG
AIM
ESP

	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>	142.832
(<r²>)^1/2	11.951

All results from a given calculation for C5H10 (1-Butene, 2-methyl-)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀ (1-Butene, 2-methyl-)