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	hartrees
Energy at 0K	-34.217249
Energy at 298.15K	-34.227056
Nuclear repulsion energy	97.021862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3025	80.26
2	A	3093	3014	50.29
3	A	3078	3000	8.95
4	A	3074	2996	22.54
5	A	2975	2899	15.22
6	A	2971	2895	112.38
7	A	2963	2887	43.65
8	A	1714	1670	1.75
9	A	1521	1482	14.66
10	A	1517	1479	2.70
11	A	1506	1468	2.90
12	A	1444	1407	3.10
13	A	1434	1397	5.26
14	A	1426	1390	7.79
15	A	1385	1350	2.90
16	A	1237	1206	4.95
17	A	1132	1104	9.71
18	A	1072	1044	6.34
19	A	972	947	1.20
20	A	960	936	2.62
21	A	758	739	1.93
22	A	520	507	1.92
23	A	375	366	0.37
24	A	293	286	0.14
25	A	3030	2953	66.25
26	A	3029	2952	58.85
27	A	3023	2946	12.01
28	A	1516	1477	26.56
29	A	1510	1472	0.47
30	A	1498	1460	1.57
31	A	1113	1085	0.09
32	A	1076	1048	1.79
33	A	1027	1001	3.37
34	A	843	822	17.45
35	A	447	435	3.90
36	A	259	253	2.41
37	A	181	176	1.59
38	A	141	137	0.10
39	A	114	111	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-1.527	0.460	0.000
H2	-1.960	-0.546	0.000
H3	-1.913	0.993	0.883
H4	-1.913	0.993	-0.883
C5	0.332	-2.117	0.000
H6	0.724	-2.644	-0.883
H7	0.724	-2.644	0.883
H8	-0.758	-2.231	0.000
C9	0.776	-0.661	0.000
H10	1.861	-0.517	0.000
C11	0.000	0.457	0.000
C12	0.635	1.848	0.000
H13	1.730	1.794	0.000
H14	0.321	2.426	0.884
H15	0.321	2.426	-0.884

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	C12	H13	H14	H15
C1		1.0943	1.1014	1.1014	3.1771	3.9348	3.9348	2.7990	2.5620	3.5264	1.5275	2.5699	3.5205	2.8397	2.8397
H2	1.0943		1.7748	1.7748	2.7782	3.5193	3.5193	2.0704	2.7384	3.8208	2.2015	3.5303	4.3692	3.8487	3.8487
H3	1.1014	1.7748		1.7667	3.9354	4.8271	4.4922	3.5371	3.2783	4.1594	2.1738	2.8287	3.8332	2.6536	3.1882
H4	1.1014	1.7748	1.7667		3.9354	4.4922	4.8271	3.5371	3.2783	4.1594	2.1738	2.8287	3.8332	3.1882	2.6536
C5	3.1771	2.7782	3.9354	3.9354		1.1010	1.1010	1.0955	1.5217	2.2130	2.5953	3.9765	4.1531	4.6279	4.6279
H6	3.9348	3.5193	4.8271	4.4922	1.1010		1.7667	1.7737	2.1711	2.5684	3.3050	4.5792	4.6354	5.3843	5.0860
H7	3.9348	3.5193	4.4922	4.8271	1.1010	1.7667		1.7737	2.1711	2.5684	3.3050	4.5792	4.6354	5.0860	5.3843
H8	2.7990	2.0704	3.5371	3.5371	1.0955	1.7737	1.7737		2.1951	3.1299	2.7935	4.3109	4.7322	4.8617	4.8617
C9	2.5620	2.7384	3.2783	3.2783	1.5217	2.1711	2.1711	2.1951		1.0942	1.3617	2.5136	2.6340	3.2435	3.2435
H10	3.5264	3.8208	4.1594	4.1594	2.2130	2.5684	2.5684	3.1299	1.0942		2.1007	2.6643	2.3146	3.4374	3.4374
C11	1.5275	2.2015	2.1738	2.1738	2.5953	3.3050	3.3050	2.7935	1.3617	2.1007		1.5290	2.1864	2.1817	2.1817
C12	2.5699	3.5303	2.8287	2.8287	3.9765	4.5792	4.5792	4.3109	2.5136	2.6643	1.5290		1.0968	1.1016	1.1016
H13	3.5205	4.3692	3.8332	3.8332	4.1531	4.6354	4.6354	4.7322	2.6340	2.3146	2.1864	1.0968		1.7799	1.7799
H14	2.8397	3.8487	2.6536	3.1882	4.6279	5.3843	5.0860	4.8617	3.2435	3.4374	2.1817	1.1016	1.7799		1.7676
H15	2.8397	3.8487	3.1882	2.6536	4.6279	5.0860	5.3843	4.8617	3.2435	3.4374	2.1817	1.1016	1.7799	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C11	C9	124.844	C1	C11	C12	114.449
H2	C1	H3	107.864	H2	C1	H4	107.864
H2	C1	C11	113.177	H3	C1	H4	106.645
H3	C1	C11	110.513	H4	C1	C11	110.513
C5	C9	H10	114.561	C5	C9	C11	128.256
H6	C5	H7	106.698	H6	C5	H8	107.709
H6	C5	C9	110.728	H7	C5	H8	107.709
H7	C5	C9	110.728	H8	C5	C9	113.001
C9	C11	C12	120.708	H10	C9	C11	117.183
C11	C12	H13	111.688	C11	C12	H14	111.018
C11	C12	H15	111.018	H13	C12	H14	108.111
H13	C12	H15	108.111	H14	C12	H15	106.696

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

using model chemistry: B3LYP/CEP-121G

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	-0.598
2	H	0.149
3	H	0.150
4	H	0.150
5	C	-0.572
6	H	0.153
7	H	0.153
8	H	0.147
9	C	-0.199
10	H	0.133
11	C	0.503
12	C	-0.625
13	H	0.161
14	H	0.147
15	H	0.147

	x	y	z	Total
	-0.214	0.068	0.000	0.224
CHELPG
AIM
ESP

	x	y	z
x	11.606	-1.062	0.014
y	-1.062	8.854	-0.004
z	0.014	-0.004	6.581

<r²>	130.253
(<r²>)^1/2	11.413

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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