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	hartrees
Energy at 0K	-196.412222
Energy at 298.15K	-196.422279
Nuclear repulsion energy	176.171816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3098	20.57
2	A	3182	3020	9.40
3	A	3165	3005	23.75
4	A	3162	3002	25.64
5	A	3159	2999	40.44
6	A	3123	2965	23.32
7	A	3113	2956	14.08
8	A	3081	2925	27.23
9	A	3064	2909	24.34
10	A	3054	2899	28.32
11	A	1763	1673	14.10
12	A	1537	1459	3.85
13	A	1529	1451	4.44
14	A	1522	1445	10.92
15	A	1515	1438	11.78
16	A	1502	1426	1.94
17	A	1471	1397	0.41
18	A	1436	1364	5.38
19	A	1429	1357	2.57
20	A	1374	1305	1.78
21	A	1326	1259	2.17
22	A	1290	1224	1.66
23	A	1128	1071	0.32
24	A	1108	1052	6.03
25	A	1066	1012	1.02
26	A	1042	989	1.32
27	A	1008	957	0.97
28	A	959	910	1.50
29	A	929	882	43.56
30	A	807	766	1.66
31	A	788	748	1.60
32	A	730	693	0.15
33	A	536	509	5.71
34	A	425	403	1.80
35	A	392	372	0.65
36	A	243	231	0.19
37	A	217	206	0.35
38	A	182	173	0.27
39	A	62	59	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.952	1.338	0.035
H2	0.340	1.878	-0.696
H3	1.999	1.477	-0.240
H4	0.786	1.825	1.002
C5	-1.903	0.078	-0.385
H6	-1.891	1.169	-0.451
H7	-2.892	-0.217	-0.027
H8	-1.775	-0.320	-1.395
C9	-0.812	-0.445	0.548
H10	-0.910	-1.530	0.648
H11	-0.972	-0.023	1.549
C12	0.586	-0.116	0.094
C13	1.454	-1.071	-0.233
H14	1.188	-2.123	-0.187
H15	2.463	-0.839	-0.559

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0949	1.0914	1.0958	3.1488	2.8892	4.1477	3.4974	2.5604	3.4743	2.8015	1.5006	2.4759	3.4759	2.7160
H2	1.0949		1.7665	1.7564	2.8923	2.3537	3.9096	3.1295	2.8758	3.8706	3.2208	2.1583	3.1862	4.1205	3.4506
H3	1.0914	1.7665		1.7714	4.1477	3.9081	5.1810	4.3369	3.4954	4.2771	3.7788	2.1555	2.6057	3.6899	2.3831
H4	1.0958	1.7564	1.7714		3.4933	3.1156	4.3311	4.1115	2.8126	3.7755	2.6082	2.1516	3.2189	4.1421	3.5139
C5	3.1488	2.8923	4.1477	3.4933		1.0929	1.0928	1.0929	1.5281	2.1542	2.1486	2.5418	3.5520	3.7996	4.4651
H6	2.8892	2.3537	3.9081	3.1156	1.0929		1.7619	1.7667	2.1839	3.0752	2.5033	2.8430	4.0323	4.5150	4.7963
H7	4.1477	3.9096	5.1810	4.3311	1.0928	1.7619		1.7685	2.1707	2.4718	2.4920	3.4817	4.4347	4.5061	5.4179
H8	3.4974	3.1295	4.3369	4.1115	1.0929	1.7667	1.7685		2.1722	2.5273	3.0656	2.7989	3.5135	3.6727	4.3514
C9	2.5604	2.8758	3.4954	2.8126	1.5281	2.1839	2.1707	2.1722		1.0938	1.0978	1.5058	2.4777	2.7118	3.4797
H10	3.4743	3.8706	4.2771	3.7755	2.1542	3.0752	2.4718	2.5273	1.0938		1.7565	2.1317	2.5649	2.3347	3.6490
H11	2.8015	3.2208	3.7788	2.6082	2.1486	2.5033	2.4920	3.0656	1.0978	1.7565		2.1332	3.1880	3.4766	4.1123
C12	1.5006	2.1583	2.1555	2.1516	2.5418	2.8430	3.4817	2.7989	1.5058	2.1317	2.1332		1.3325	2.1141	2.1156
C13	2.4759	3.1862	2.6057	3.2189	3.5520	4.0323	4.4347	3.5135	2.4777	2.5649	3.1880	1.3325		1.0854	1.0854
H14	3.4759	4.1205	3.6899	4.1421	3.7996	4.5150	4.5061	3.6727	2.7118	2.3347	3.4766	2.1141	1.0854		1.8474
H15	2.7160	3.4506	2.3831	3.5139	4.4651	4.7963	5.4179	4.3514	3.4797	3.6490	4.1123	2.1156	1.0854	1.8474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.782	C1	C12	C13	121.727
H2	C1	H3	107.798	H2	C1	H4	106.593
H2	C1	C12	111.557	H3	C1	H4	108.168
H3	C1	C12	111.545	H4	C1	C12	110.967
C5	C9	H10	109.370	C5	C9	H11	108.708
C5	C9	C12	113.810	H6	C5	H7	107.441
H6	C5	H8	107.849	H6	C5	C9	111.786
H7	C5	H8	108.020	H7	C5	C9	110.735
H8	C5	C9	110.849	C9	C12	C13	121.490
H10	C9	H11	106.535	H10	C9	C12	109.138
H11	C9	C12	109.024	C12	C13	H14	121.601
C12	C13	H15	121.759	H14	C13	H15	116.640

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

using model chemistry: B1B95/6-31G*

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	-0.549
2	H	0.174
3	H	0.171
4	H	0.168
5	C	-0.493
6	H	0.162
7	H	0.164
8	H	0.169
9	C	-0.359
10	H	0.162
11	H	0.161
12	C	0.196
13	C	-0.422
14	H	0.148
15	H	0.147

	x	y	z	Total
	-0.348	0.341	0.099	0.497
CHELPG
AIM
ESP

	x	y	z
x	8.987	-0.837	-0.711
y	-0.837	8.532	0.349
z	-0.711	0.349	5.919

<r²>	142.395
(<r²>)^1/2	11.933

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

using model chemistry: B1B95/6-31G*

States and conformations

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