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	hartrees
Energy at 0K	-196.509587
Energy at 298.15K	-196.519727
Nuclear repulsion energy	175.786540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3117	17.96
2	A	3161	3029	9.67
3	A	3152	3020	20.29
4	A	3145	3014	38.03
5	A	3141	3010	32.45
6	A	3108	2978	18.39
7	A	3103	2974	12.50
8	A	3059	2932	29.65
9	A	3044	2917	27.25
10	A	3038	2911	25.36
11	A	1733	1661	25.41
12	A	1488	1426	3.07
13	A	1480	1418	7.11
14	A	1476	1414	13.29
15	A	1465	1404	11.47
16	A	1453	1392	3.64
17	A	1435	1375	0.20
18	A	1396	1338	7.61
19	A	1389	1331	3.31
20	A	1349	1292	0.90
21	A	1307	1252	1.00
22	A	1266	1213	0.91
23	A	1109	1063	1.11
24	A	1093	1047	4.26
25	A	1047	1004	0.65
26	A	1027	984	0.81
27	A	992	951	0.98
28	A	953	913	1.79
29	A	928	889	45.41
30	A	800	767	1.50
31	A	783	750	1.33
32	A	720	690	0.29
33	A	538	516	8.06
34	A	434	416	1.67
35	A	401	384	1.00
36	A	264	253	0.28
37	A	219	210	0.61
38	A	181	174	0.20
39	A	66	64	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.955	1.340	0.032
H2	0.331	1.881	-0.693
H3	2.003	1.476	-0.255
H4	0.797	1.824	1.007
C5	-1.906	0.076	-0.386
H6	-1.903	1.170	-0.456
H7	-2.897	-0.228	-0.026
H8	-1.775	-0.328	-1.398
C9	-0.813	-0.440	0.551
H10	-0.909	-1.529	0.658
H11	-0.970	-0.008	1.552
C12	0.586	-0.114	0.095
C13	1.456	-1.076	-0.233
H14	1.184	-2.130	-0.182
H15	2.469	-0.842	-0.561

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0990	1.0954	1.1002	3.1563	2.9045	4.1595	3.5048	2.5619	3.4779	2.7991	1.5017	2.4820	3.4845	2.7219
H2	1.0990		1.7754	1.7642	2.8915	2.3567	3.9134	3.1326	2.8712	3.8714	3.2100	2.1602	3.1970	4.1325	3.4647
H3	1.0954	1.7754		1.7806	4.1552	3.9236	5.1934	4.3405	3.5002	4.2829	3.7829	2.1586	2.6102	3.6989	2.3847
H4	1.1002	1.7642	1.7806		3.5083	3.1397	4.3502	4.1274	2.8155	3.7781	2.6032	2.1529	3.2228	4.1476	3.5170
C5	3.1563	2.8915	4.1552	3.5083		1.0970	1.0971	1.0974	1.5300	2.1583	2.1545	2.5458	3.5580	3.8025	4.4743
H6	2.9045	2.3567	3.9236	3.1397	1.0970		1.7683	1.7749	2.1901	3.0841	2.5081	2.8549	4.0476	4.5277	4.8146
H7	4.1595	3.9134	5.1934	4.3502	1.0971	1.7683		1.7757	2.1734	2.4724	2.5005	3.4875	4.4405	4.5058	5.4281
H8	3.5048	3.1326	4.3405	4.1274	1.0974	1.7749	1.7757		2.1769	2.5337	3.0753	2.8022	3.5159	3.6723	4.3567
C9	2.5619	2.8712	3.5002	2.8155	1.5300	2.1901	2.1734	2.1769		1.0978	1.1021	1.5070	2.4834	2.7165	3.4883
H10	3.4779	3.8714	4.2829	3.7781	2.1583	3.0841	2.4724	2.5337	1.0978		1.7652	2.1339	2.5680	2.3342	3.6564
H11	2.7991	3.2100	3.7829	2.6032	2.1545	2.5081	2.5005	3.0753	1.1021	1.7652		2.1349	3.1964	3.4859	4.1222
C12	1.5017	2.1602	2.1586	2.1529	2.5458	2.8549	3.4875	2.8022	1.5070	2.1339	2.1349		1.3379	2.1209	2.1228
C13	2.4820	3.1970	2.6102	3.2228	3.5580	4.0476	4.4405	3.5159	2.4834	2.5680	3.1964	1.3379		1.0900	1.0899
H14	3.4845	4.1325	3.6989	4.1476	3.8025	4.5277	4.5058	3.6723	2.7165	2.3342	3.4859	2.1209	1.0900		1.8584
H15	2.7219	3.4647	2.3847	3.5170	4.4743	4.8146	5.4281	4.3567	3.4883	3.6564	4.1222	2.1228	1.0899	1.8584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.752	C1	C12	C13	121.760
H2	C1	H3	108.007	H2	C1	H4	106.682
H2	C1	C12	111.383	H3	C1	H4	108.382
H3	C1	C12	111.475	H4	C1	C12	110.727
C5	C9	H10	109.335	C5	C9	H11	108.790
C5	C9	C12	113.913	H6	C5	H7	107.407
H6	C5	H8	107.962	H6	C5	C9	111.902
H7	C5	H8	108.025	H7	C5	C9	110.566
H8	C5	C9	110.820	C9	C12	C13	121.488
H10	C9	H11	106.720	H10	C9	C12	109.003
H11	C9	C12	108.832	C12	C13	H14	121.415
C12	C13	H15	121.604	H14	C13	H15	116.981

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.178
2	H	-0.036
3	H	-0.235
4	H	-0.006
5	C	0.445
6	H	-0.168
7	H	-0.151
8	H	-0.138
9	C	0.505
10	H	-0.302
11	H	-0.199
12	C	0.302
13	C	0.891
14	H	-0.540
15	H	-0.546

	x	y	z	Total
	-0.411	0.389	0.136	0.582
CHELPG
AIM
ESP

	x	y	z
x	10.813	-0.865	-0.404
y	-0.865	10.129	0.266
z	-0.404	0.266	8.050

<r²>	143.347
(<r²>)^1/2	11.973

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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