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	hartrees
Energy at 0K	-196.510376
Energy at 298.15K	-196.520501
Nuclear repulsion energy	174.284944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3123	30.76
2	A	3149	3027	9.49
3	A	3140	3018	46.77
4	A	3135	3014	40.91
5	A	3129	3007	63.71
6	A	3095	2975	35.13
7	A	3090	2970	16.41
8	A	3042	2924	35.20
9	A	3027	2910	34.65
10	A	3023	2906	36.42
11	A	1712	1646	27.54
12	A	1534	1474	4.59
13	A	1527	1468	13.49
14	A	1523	1464	17.29
15	A	1515	1456	19.06
16	A	1504	1446	5.93
17	A	1474	1417	0.46
18	A	1440	1384	16.74
19	A	1433	1377	10.35
20	A	1361	1308	0.78
21	A	1332	1280	3.92
22	A	1284	1234	1.01
23	A	1130	1086	0.28
24	A	1108	1065	10.61
25	A	1064	1023	6.81
26	A	1038	998	2.21
27	A	1017	977	2.04
28	A	987	949	84.40
29	A	953	916	1.47
30	A	813	781	3.81
31	A	777	747	1.67
32	A	727	698	0.16
33	A	540	519	9.45
34	A	434	417	0.99
35	A	398	383	1.36
36	A	267	256	0.35
37	A	220	212	0.78
38	A	173	166	0.42
39	A	70	67	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.959	1.357	0.034
H2	0.340	1.894	-0.699
H3	2.009	1.500	-0.243
H4	0.791	1.842	1.008
C5	-1.929	0.074	-0.390
H6	-1.920	1.170	-0.458
H7	-2.920	-0.228	-0.026
H8	-1.800	-0.329	-1.403
C9	-0.819	-0.451	0.557
H10	-0.921	-1.540	0.658
H11	-0.983	-0.021	1.559
C12	0.593	-0.116	0.094
C13	1.479	-1.082	-0.236
H14	1.217	-2.138	-0.188
H15	2.490	-0.847	-0.564

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0991	1.0957	1.1003	3.1884	2.9262	4.1902	3.5387	2.5894	3.5092	2.8272	1.5189	2.5094	3.5118	2.7501
H2	1.0991		1.7746	1.7663	2.9248	2.3851	3.9470	3.1654	2.9017	3.9012	3.2423	2.1754	3.2206	4.1576	3.4866
H3	1.0957	1.7746		1.7788	4.1910	3.9486	5.2274	4.3823	3.5281	4.3170	3.8094	2.1747	2.6365	3.7238	2.4176
H4	1.1003	1.7663	1.7788		3.5327	3.1546	4.3730	4.1524	2.8379	3.8061	2.6306	2.1690	3.2512	4.1769	3.5475
C5	3.1884	2.9248	4.1910	3.5327		1.0972	1.0979	1.0974	1.5509	2.1727	2.1689	2.5757	3.6027	3.8512	4.5176
H6	2.9262	2.3851	3.9486	3.1546	1.0972		1.7715	1.7759	2.2061	3.0955	2.5223	2.8763	4.0834	4.5661	4.8503
H7	4.1902	3.9470	5.2274	4.3730	1.0979	1.7715		1.7774	2.1911	2.4869	2.5111	3.5170	4.4862	4.5592	5.4717
H8	3.5387	3.1654	4.3823	4.1524	1.0974	1.7759	1.7774		2.1949	2.5463	3.0877	2.8314	3.5615	3.7214	4.4022
C9	2.5894	2.9017	3.5281	2.8379	1.5509	2.2061	2.1911	2.1949		1.0981	1.1022	1.5240	2.5123	2.7471	3.5165
H10	3.5092	3.9012	4.3170	3.8061	2.1727	3.0955	2.4869	2.5463	1.0981		1.7668	2.1536	2.6016	2.3755	3.6887
H11	2.8272	3.2423	3.8094	2.6306	2.1689	2.5223	2.5111	3.0877	1.1022	1.7668		2.1535	3.2263	3.5171	4.1531
C12	1.5189	2.1754	2.1747	2.1690	2.5757	2.8763	3.5170	2.8314	1.5240	2.1536	2.1535		1.3522	2.1348	2.1367
C13	2.5094	3.2206	2.6365	3.2512	3.6027	4.0834	4.4862	3.5615	2.5123	2.6016	3.2263	1.3522		1.0886	1.0884
H14	3.5118	4.1576	3.7238	4.1769	3.8512	4.5661	4.5592	3.7214	2.7471	2.3755	3.5171	2.1348	1.0886		1.8516
H15	2.7501	3.4866	2.4176	3.5475	4.5176	4.8503	5.4717	4.4022	3.5165	3.6887	4.1531	2.1367	1.0884	1.8516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.635	C1	C12	C13	121.749
H2	C1	H3	107.904	H2	C1	H4	106.850
H2	C1	C12	111.379	H3	C1	H4	108.195
H3	C1	C12	111.527	H4	C1	C12	110.797
C5	C9	H10	109.015	C5	C9	H11	108.486
C5	C9	C12	113.790	H6	C5	H7	107.614
H6	C5	H8	108.034	H6	C5	C9	111.686
H7	C5	H8	108.118	H7	C5	C9	110.464
H8	C5	C9	110.787	C9	C12	C13	121.614
H10	C9	H11	106.836	H10	C9	C12	109.367
H11	C9	C12	109.113	C12	C13	H14	121.631
C12	C13	H15	121.832	H14	C13	H15	116.537

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

using model chemistry: B3LYP/LANL2DZ

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	-0.766
2	H	0.212
3	H	0.213
4	H	0.203
5	C	-0.645
6	H	0.200
7	H	0.202
8	H	0.210
9	C	-0.451
10	H	0.196
11	H	0.180
12	C	0.548
13	C	-0.727
14	H	0.213
15	H	0.211

	x	y	z	Total
	-0.471	0.446	0.134	0.662
CHELPG
AIM
ESP

	x	y	z
x	8.912	-1.069	-0.645
y	-1.069	8.460	0.372
z	-0.645	0.372	5.976

<r²>	145.387
(<r²>)^1/2	12.058

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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