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	hartrees
Energy at 0K	-196.537037
Energy at 298.15K	-196.547172
Nuclear repulsion energy	176.185887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3093	17.84
2	A	3134	3014	9.82
3	A	3119	3000	19.75
4	A	3113	2994	36.74
5	A	3108	2989	32.01
6	A	3076	2958	18.27
7	A	3070	2952	12.38
8	A	3039	2922	28.53
9	A	3024	2908	26.82
10	A	3013	2898	24.89
11	A	1719	1653	22.49
12	A	1502	1445	3.68
13	A	1494	1437	5.83
14	A	1488	1431	13.21
15	A	1479	1422	11.12
16	A	1467	1411	3.04
17	A	1440	1385	0.26
18	A	1402	1348	5.93
19	A	1400	1347	3.95
20	A	1348	1296	1.00
21	A	1309	1259	1.31
22	A	1270	1222	1.13
23	A	1114	1071	0.68
24	A	1093	1051	4.86
25	A	1048	1008	0.63
26	A	1026	987	0.79
27	A	996	958	1.15
28	A	945	909	1.98
29	A	925	890	42.98
30	A	800	769	1.87
31	A	779	749	1.27
32	A	726	698	0.18
33	A	538	517	7.39
34	A	430	414	1.66
35	A	396	380	0.86
36	A	258	249	0.31
37	A	220	212	0.43
38	A	182	175	0.19
39	A	71	68	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.988	1.325	0.024
H2	0.363	1.882	-0.679
H3	2.026	1.435	-0.289
H4	0.870	1.810	0.999
C5	-1.907	0.083	-0.391
H6	-1.879	1.167	-0.517
H7	-2.897	-0.175	-0.009
H8	-1.797	-0.372	-1.377
C9	-0.817	-0.409	0.562
H10	-0.926	-1.486	0.711
H11	-0.968	0.059	1.543
C12	0.584	-0.118	0.095
C13	1.425	-1.096	-0.231
H14	1.132	-2.138	-0.171
H15	2.435	-0.889	-0.567

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0934	1.0898	1.0947	3.1777	2.9221	4.1648	3.5495	2.5600	3.4691	2.7813	1.4999	2.4733	3.4714	2.7102
H2	1.0934		1.7658	1.7540	2.9111	2.3591	3.9127	3.1990	2.8605	3.8646	3.1674	2.1560	3.1935	4.1243	3.4620
H3	1.0898	1.7658		1.7702	4.1607	3.9212	5.1874	4.3666	3.4940	4.2715	3.7702	2.1536	2.6022	3.6852	2.3763
H4	1.0947	1.7540	1.7702		3.5532	3.2046	4.3757	4.1851	2.8211	3.7640	2.5964	2.1480	3.2037	4.1257	3.4904
C5	3.1777	2.9111	4.1607	3.5532		1.0913	1.0916	1.0917	1.5296	2.1535	2.1495	2.5467	3.5388	3.7709	4.4536
H6	2.9221	2.3591	3.9212	3.2046	1.0913		1.7593	1.7643	2.1856	3.0743	2.5102	2.8451	4.0151	4.4841	4.7793
H7	4.1648	3.9127	5.1874	4.3757	1.0916	1.7593		1.7659	2.1699	2.4739	2.4867	3.4836	4.4250	4.4846	5.4086
H8	3.5495	3.1990	4.3666	4.1851	1.0917	1.7643	1.7659		2.1731	2.5214	3.0651	2.8111	3.4958	3.6265	4.3400
C9	2.5600	2.8605	3.4940	2.8211	1.5296	2.1856	2.1699	2.1731		1.0923	1.0965	1.5056	2.4757	2.7066	3.4758
H10	3.4691	3.8646	4.2715	3.7640	2.1535	3.0743	2.4739	2.5214	1.0923		1.7544	2.1288	2.5630	2.3324	3.6450
H11	2.7813	3.1674	3.7702	2.5964	2.1495	2.5102	2.4867	3.0651	1.0965	1.7544		2.1301	3.1950	3.4889	4.1145
C12	1.4999	2.1560	2.1536	2.1480	2.5467	2.8451	3.4836	2.8111	1.5056	2.1288	2.1301		1.3304	2.1098	2.1113
C13	2.4733	3.1935	2.6022	3.2037	3.5388	4.0151	4.4250	3.4958	2.4757	2.5630	3.1950	1.3304		1.0841	1.0840
H14	3.4714	4.1243	3.6852	4.1257	3.7709	4.4841	4.4846	3.6265	2.7066	2.3324	3.4889	2.1098	1.0841		1.8477
H15	2.7102	3.4620	2.3763	3.4904	4.4536	4.7793	5.4086	4.3400	3.4758	3.6450	4.1145	2.1113	1.0840	1.8477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.808	C1	C12	C13	121.706
H2	C1	H3	107.956	H2	C1	H4	106.567
H2	C1	C12	111.519	H3	C1	H4	108.259
H3	C1	C12	111.542	H4	C1	C12	110.795
C5	C9	H10	109.307	C5	C9	H11	108.749
C5	C9	C12	114.081	H6	C5	H7	107.408
H6	C5	H8	107.843	H6	C5	C9	111.921
H7	C5	H8	107.968	H7	C5	C9	110.645
H8	C5	C9	110.889	C9	C12	C13	121.484
H10	C9	H11	106.549	H10	C9	C12	109.015
H11	C9	C12	108.870	C12	C13	H14	121.467
C12	C13	H15	121.619	H14	C13	H15	116.913

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

using model chemistry: B3PW91/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
1	C	-0.255
2	H	0.092
3	H	0.092
4	H	0.090
5	C	-0.276
6	H	0.089
7	H	0.093
8	H	0.094
9	C	-0.138
10	H	0.084
11	H	0.085
12	C	0.055
13	C	-0.306
14	H	0.101
15	H	0.101

<r²>	142.857
(<r²>)^1/2	11.952

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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