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	hartrees
Energy at 0K	-196.474517
Energy at 298.15K	-196.484674
HF Energy	-196.474517
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3093	20.46
2	A	3180	3016	10.20
3	A	3162	2999	20.14
4	A	3155	2993	43.20
5	A	3152	2989	34.40
6	A	3121	2960	24.70
7	A	3108	2948	14.56
8	A	3073	2915	28.00
9	A	3060	2903	26.29
10	A	3048	2891	30.42
11	A	1772	1681	15.65
12	A	1547	1468	4.50
13	A	1538	1459	6.85
14	A	1535	1456	8.91
15	A	1526	1447	9.06
16	A	1513	1435	6.46
17	A	1484	1407	0.41
18	A	1453	1378	5.83
19	A	1443	1369	3.50
20	A	1390	1318	1.43
21	A	1339	1270	1.66
22	A	1299	1232	1.61
23	A	1143	1084	0.23
24	A	1117	1059	6.30
25	A	1072	1017	1.35
26	A	1045	991	0.89
27	A	1022	969	0.82
28	A	962	913	1.28
29	A	929	881	46.36
30	A	821	779	1.88
31	A	791	750	1.25
32	A	724	686	0.22
33	A	543	515	5.89
34	A	445	422	1.74
35	A	410	389	0.59
36	A	262	249	0.14
37	A	225	213	0.44
38	A	171	162	0.35
39	A	75	71	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.967	1.338	0.027
H2	0.341	1.877	-0.695
H3	2.012	1.466	-0.270
H4	0.823	1.825	1.000
C5	-1.899	0.075	-0.400
H6	-1.866	1.163	-0.520
H7	-2.896	-0.188	-0.032
H8	-1.767	-0.379	-1.388
C9	-0.819	-0.420	0.570
H10	-0.930	-1.500	0.717
H11	-0.979	0.052	1.549
C12	0.587	-0.120	0.102
C13	1.439	-1.090	-0.234
H14	1.160	-2.140	-0.178
H15	2.448	-0.874	-0.578

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0969	1.0938	1.0974	3.1610	2.8907	4.1543	3.5248	2.5645	3.4835	2.7851	1.5083	2.4872	3.4896	2.7298
H2	1.0969		1.7726	1.7625	2.8897	2.3260	3.8965	3.1640	2.8675	3.8751	3.1791	2.1634	3.1965	4.1320	3.4667
H3	1.0938	1.7726		1.7762	4.1530	3.8979	5.1849	4.3512	3.5038	4.2932	3.7752	2.1639	2.6194	3.7062	2.3997
H4	1.0974	1.7625	1.7762		3.5259	3.1590	4.3534	4.1553	2.8149	3.7705	2.5871	2.1553	3.2251	4.1505	3.5237
C5	3.1610	2.8897	4.1530	3.5259		1.0953	1.0951	1.0951	1.5342	2.1607	2.1556	2.5434	3.5391	3.7837	4.4528
H6	2.8907	2.3260	3.8979	3.1590	1.0953		1.7681	1.7720	2.1895	3.0826	2.5109	2.8371	4.0099	4.4931	4.7710
H7	4.1543	3.8965	5.1849	4.3534	1.0951	1.7681		1.7746	2.1754	2.4794	2.4970	3.4863	4.4324	4.5041	5.4155
H8	3.5248	3.1640	4.3512	4.1553	1.0951	1.7720	1.7746		2.1760	2.5277	3.0714	2.7976	3.4804	3.6244	4.3204
C9	2.5645	2.8675	3.5038	2.8149	1.5342	2.1895	2.1754	2.1760		1.0957	1.0990	1.5119	2.4884	2.7265	3.4923
H10	3.4835	3.8751	4.2932	3.7705	2.1607	3.0826	2.4794	2.5277	1.0957		1.7624	2.1420	2.5860	2.3627	3.6722
H11	2.7851	3.1791	3.7752	2.5871	2.1556	2.5109	2.4970	3.0714	1.0990	1.7624		2.1393	3.2142	3.5166	4.1385
C12	1.5083	2.1634	2.1639	2.1553	2.5434	2.8371	3.4863	2.7976	1.5119	2.1420	2.1393		1.3343	2.1189	2.1201
C13	2.4872	3.1965	2.6194	3.2251	3.5391	4.0099	4.4324	3.4804	2.4884	2.5860	3.2142	1.3343		1.0880	1.0878
H14	3.4896	4.1320	3.7062	4.1505	3.7837	4.4931	4.5041	3.6244	2.7265	2.3627	3.5166	2.1189	1.0880		1.8498
H15	2.7298	3.4667	2.3997	3.5237	4.4528	4.7710	5.4155	4.3204	3.4923	3.6722	4.1385	2.1201	1.0878	1.8498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.233	C1	C12	C13	121.967
H2	C1	H3	108.022	H2	C1	H4	106.876
H2	C1	C12	111.303	H3	C1	H4	108.308
H3	C1	C12	111.530	H4	C1	C12	110.624
C5	C9	H10	109.353	C5	C9	H11	108.778
C5	C9	C12	113.229	H6	C5	H7	107.654
H6	C5	H8	107.995	H6	C5	C9	111.665
H7	C5	H8	108.248	H7	C5	C9	110.555
H8	C5	C9	110.595	C9	C12	C13	121.799
H10	C9	H11	106.838	H10	C9	C12	109.422
H11	C9	C12	109.019	C12	C13	H14	121.707
C12	C13	H15	121.836	H14	C13	H15	116.457

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

using model chemistry: wB97X-D/6-31G*

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	-0.557
2	H	0.175
3	H	0.174
4	H	0.169
5	C	-0.498
6	H	0.162
7	H	0.167
8	H	0.171
9	C	-0.358
10	H	0.162
11	H	0.160
12	C	0.209
13	C	-0.443
14	H	0.154
15	H	0.154

	x	y	z	Total
	-0.348	0.348	0.096	0.502
CHELPG
AIM
ESP

	x	y	z
x	8.927	-0.863	-0.732
y	-0.863	8.573	0.367
z	-0.732	0.367	5.959

<r²>	142.869
(<r²>)^1/2	11.953

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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