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	hartrees
Energy at 0K	-196.616175
Energy at 298.15K	-196.626341
Nuclear repulsion energy	175.865473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3098	19.90
2	A	3129	3024	10.82
3	A	3103	2999	22.10
4	A	3097	2994	42.97
5	A	3091	2987	36.10
6	A	3059	2957	18.89
7	A	3056	2954	16.97
8	A	3031	2930	28.51
9	A	3016	2915	28.08
10	A	3002	2902	26.36
11	A	1711	1653	20.70
12	A	1511	1461	3.27
13	A	1504	1453	5.28
14	A	1498	1448	12.14
15	A	1489	1440	9.12
16	A	1478	1428	2.95
17	A	1450	1402	0.14
18	A	1414	1366	4.01
19	A	1410	1363	3.40
20	A	1353	1308	1.76
21	A	1312	1269	1.16
22	A	1274	1232	1.48
23	A	1120	1083	0.63
24	A	1098	1061	4.27
25	A	1053	1017	0.85
26	A	1018	984	0.19
27	A	1005	972	1.09
28	A	939	908	1.88
29	A	930	899	41.76
30	A	803	776	1.58
31	A	774	748	0.99
32	A	727	703	0.14
33	A	540	522	6.80
34	A	435	421	1.73
35	A	400	386	0.76
36	A	262	253	0.31
37	A	223	216	0.35
38	A	184	178	0.17
39	A	72	69	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.000	1.325	0.022
H2	0.377	1.885	-0.679
H3	2.037	1.429	-0.294
H4	0.888	1.810	0.996
C5	-1.914	0.085	-0.393
H6	-1.882	1.166	-0.532
H7	-2.903	-0.165	-0.006
H8	-1.807	-0.382	-1.373
C9	-0.820	-0.402	0.567
H10	-0.934	-1.475	0.726
H11	-0.970	0.077	1.541
C12	0.587	-0.120	0.095
C13	1.421	-1.104	-0.231
H14	1.124	-2.143	-0.169
H15	2.430	-0.905	-0.570

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0925	1.0890	1.0940	3.1935	2.9383	4.1773	3.5687	2.5669	3.4751	2.7832	1.5048	2.4782	3.4757	2.7146
H2	1.0925		1.7644	1.7528	2.9273	2.3745	3.9258	3.2233	2.8663	3.8713	3.1647	2.1602	3.1982	4.1289	3.4663
H3	1.0890	1.7644		1.7687	4.1741	3.9343	5.1982	4.3836	3.5001	4.2777	3.7730	2.1571	2.6071	3.6887	2.3826
H4	1.0940	1.7528	1.7687		3.5715	3.2280	4.3906	4.2047	2.8272	3.7667	2.5991	2.1517	3.2070	4.1286	3.4934
C5	3.1935	2.9273	4.1741	3.5715		1.0904	1.0908	1.0909	1.5353	2.1560	2.1527	2.5563	3.5449	3.7746	4.4594
H6	2.9383	2.3745	3.9343	3.2280	1.0904		1.7586	1.7634	2.1898	3.0755	2.5137	2.8534	4.0193	4.4854	4.7837
H7	4.1773	3.9258	5.1982	4.3906	1.0908	1.7586		1.7650	2.1734	2.4753	2.4880	3.4912	4.4305	4.4893	5.4135
H8	3.5687	3.2233	4.3836	4.2047	1.0909	1.7634	1.7650		2.1771	2.5226	3.0668	2.8202	3.4995	3.6251	4.3443
C9	2.5669	2.8663	3.5001	2.8272	1.5353	2.1898	2.1734	2.1771		1.0912	1.0956	1.5101	2.4808	2.7120	3.4799
H10	3.4751	3.8713	4.2777	3.7667	2.1560	3.0755	2.4753	2.5226	1.0912		1.7534	2.1324	2.5698	2.3421	3.6504
H11	2.7832	3.1647	3.7730	2.5991	2.1527	2.5137	2.4880	3.0668	1.0956	1.7534		2.1340	3.2025	3.4987	4.1211
C12	1.5048	2.1602	2.1571	2.1517	2.5563	2.8534	3.4912	2.8202	1.5101	2.1324	2.1340		1.3308	2.1098	2.1111
C13	2.4782	3.1982	2.6071	3.2070	3.5449	4.0193	4.4305	3.4995	2.4808	2.5698	3.2025	1.3308		1.0827	1.0827
H14	3.4757	4.1289	3.6887	4.1286	3.7746	4.4854	4.4893	3.6251	2.7120	2.3421	3.4987	2.1098	1.0827		1.8439
H15	2.7146	3.4663	2.3826	3.4934	4.4594	4.7837	5.4135	4.3443	3.4799	3.6504	4.1211	2.1111	1.0827	1.8439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.726	C1	C12	C13	121.724
H2	C1	H3	107.953	H2	C1	H4	106.576
H2	C1	C12	111.560	H3	C1	H4	108.238
H3	C1	C12	111.525	H4	C1	C12	110.786
C5	C9	H10	109.171	C5	C9	H11	108.661
C5	C9	C12	114.151	H6	C5	H7	107.467
H6	C5	H8	107.883	H6	C5	C9	111.907
H7	C5	H8	107.997	H7	C5	C9	110.569
H8	C5	C9	110.857	C9	C12	C13	121.549
H10	C9	H11	106.604	H10	C9	C12	109.058
H11	C9	C12	108.927	C12	C13	H14	121.548
C12	C13	H15	121.688	H14	C13	H15	116.763

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

using model chemistry: B3LYP/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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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	ESP
1	C	-0.288	-0.295
2	H	0.095	0.088
3	H	0.095	0.090
4	H	0.093	0.083
5	C	-0.295	-0.075
6	H	0.092	0.018
7	H	0.097	0.015
8	H	0.097	0.024
9	C	-0.149	0.049
10	H	0.086	0.007
11	H	0.085	0.005
12	C	0.114	0.208
13	C	-0.325	-0.621
14	H	0.101	0.194
15	H	0.102	0.209

	x	y	z	Total
	-0.362	0.379	0.135	0.541
CHELPG
AIM
ESP	-0.335	0.391	0.131	0.531

	x	y	z
x	10.303	-0.833	-0.550
y	-0.833	9.779	0.303
z	-0.550	0.303	7.319

<r²>	143.731
(<r²>)^1/2	11.989

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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