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	hartrees
Energy at 0K	-195.960885
Energy at 298.15K	-195.971087
HF Energy	-195.163568
Nuclear repulsion energy	176.008963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3325	3097	20.15
2	A	3237	3015	10.42
3	A	3220	3000	22.42
4	A	3215	2995	42.24
5	A	3211	2991	34.52
6	A	3186	2968	22.84
7	A	3170	2953	14.75
8	A	3128	2914	28.53
9	A	3118	2904	25.00
10	A	3109	2897	29.66
11	A	1769	1648	12.34
12	A	1562	1455	1.06
13	A	1555	1449	8.51
14	A	1551	1445	10.87
15	A	1541	1436	7.89
16	A	1529	1424	4.36
17	A	1502	1399	0.46
18	A	1469	1369	4.68
19	A	1465	1365	3.55
20	A	1408	1311	1.83
21	A	1352	1260	1.29
22	A	1314	1224	1.25
23	A	1152	1073	1.44
24	A	1130	1053	4.30
25	A	1082	1008	0.21
26	A	1059	986	0.46
27	A	1031	961	0.40
28	A	974	907	1.09
29	A	909	847	51.01
30	A	819	763	1.25
31	A	799	744	0.63
32	A	734	684	0.23
33	A	535	499	7.05
34	A	436	406	1.63
35	A	402	374	0.83
36	A	270	252	0.20
37	A	225	210	0.64
38	A	179	166	0.34
39	A	72	67	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.967	1.340	0.026
H2	0.347	1.874	-0.694
H3	2.007	1.457	-0.269
H4	0.825	1.824	0.993
C5	-1.899	0.074	-0.398
H6	-1.875	1.157	-0.507
H7	-2.889	-0.203	-0.039
H8	-1.759	-0.368	-1.384
C9	-0.819	-0.419	0.569
H10	-0.921	-1.495	0.710
H11	-0.977	0.048	1.545
C12	0.585	-0.116	0.102
C13	1.439	-1.092	-0.234
H14	1.160	-2.135	-0.175
H15	2.443	-0.879	-0.574

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0900	1.0875	1.0909	3.1615	2.8973	4.1529	3.5116	2.5647	3.4742	2.7844	1.5076	2.4912	3.4862	2.7319
H2	1.0900		1.7638	1.7549	2.8934	2.3426	3.9000	3.1518	2.8660	3.8641	3.1780	2.1570	3.1944	4.1236	3.4622
H3	1.0875	1.7638		1.7675	4.1456	3.9012	5.1744	4.3306	3.4939	4.2718	3.7652	2.1532	2.6121	3.6920	2.3962
H4	1.0909	1.7549	1.7675		3.5241	3.1603	4.3546	4.1389	2.8130	3.7609	2.5891	2.1486	3.2227	4.1412	3.5186
C5	3.1615	2.8934	4.1456	3.5241		1.0886	1.0887	1.0890	1.5317	2.1555	2.1511	2.5407	3.5396	3.7796	4.4483
H6	2.8973	2.3426	3.9012	3.1603	1.0886		1.7588	1.7627	2.1811	3.0697	2.4991	2.8361	4.0147	4.4899	4.7743
H7	4.1529	3.9000	5.1744	4.3546	1.0887	1.7588		1.7647	2.1681	2.4703	2.4951	3.4773	4.4225	4.4883	5.4007
H8	3.5116	3.1518	4.3306	4.1389	1.0890	1.7627	1.7647		2.1683	2.5215	3.0599	2.7863	3.4748	3.6200	4.3090
C9	2.5647	2.8660	3.4939	2.8130	1.5317	2.1811	2.1681	2.1683		1.0900	1.0931	1.5099	2.4891	2.7228	3.4866
H10	3.4742	3.8641	4.2718	3.7609	2.1555	3.0697	2.4703	2.5215	1.0900		1.7553	2.1304	2.5737	2.3503	3.6530
H11	2.7844	3.1780	3.7652	2.5891	2.1511	2.4991	2.4951	3.0599	1.0931	1.7553		2.1323	3.2092	3.5056	4.1283
C12	1.5076	2.1570	2.1532	2.1486	2.5407	2.8361	3.4773	2.7863	1.5099	2.1304	2.1323		1.3397	2.1172	2.1192
C13	2.4912	3.1944	2.6121	3.2227	3.5396	4.0147	4.4225	3.4748	2.4891	2.5737	3.2092	1.3397		1.0811	1.0810
H14	3.4862	4.1236	3.6920	4.1412	3.7796	4.4899	4.4883	3.6200	2.7228	2.3503	3.5056	2.1172	1.0811		1.8391
H15	2.7319	3.4622	2.3962	3.5186	4.4483	4.7743	5.4007	4.3090	3.4866	3.6530	4.1283	2.1192	1.0810	1.8391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.413	C1	C12	C13	121.969
H2	C1	H3	108.194	H2	C1	H4	107.152
H2	C1	C12	111.262	H3	C1	H4	108.456
H3	C1	C12	111.109	H4	C1	C12	110.528
C5	C9	H10	109.454	C5	C9	H11	108.931
C5	C9	C12	113.294	H6	C5	H7	107.758
H6	C5	H8	108.087	H6	C5	C9	111.574
H7	C5	H8	108.257	H7	C5	C9	110.523
H8	C5	C9	110.521	C9	C12	C13	121.618
H10	C9	H11	107.040	H10	C9	C12	108.980
H11	C9	C12	108.951	C12	C13	H14	121.625
C12	C13	H15	121.831	H14	C13	H15	116.544

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

using model chemistry: MP3=FULL/6-31+G**

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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