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	hartrees
Energy at 0K	-195.473584
Energy at 298.15K	-195.483762
Nuclear repulsion energy	175.087575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3112	19.07
2	A	3149	3039	8.42
3	A	3129	3020	34.97
4	A	3123	3014	14.01
5	A	3117	3008	40.04
6	A	3086	2977	10.66
7	A	3082	2974	20.90
8	A	3055	2948	22.14
9	A	3040	2934	26.61
10	A	3036	2930	15.54
11	A	1727	1666	11.23
12	A	1572	1517	4.43
13	A	1569	1514	8.04
14	A	1561	1506	10.74
15	A	1553	1498	13.98
16	A	1540	1486	1.40
17	A	1500	1448	0.25
18	A	1463	1412	6.38
19	A	1453	1402	6.75
20	A	1372	1324	0.80
21	A	1340	1293	1.49
22	A	1291	1245	2.58
23	A	1148	1108	0.09
24	A	1126	1087	9.14
25	A	1087	1049	5.19
26	A	1042	1005	1.52
27	A	1005	969	0.38
28	A	944	911	51.35
29	A	936	903	1.29
30	A	822	793	2.80
31	A	768	742	1.46
32	A	731	706	0.10
33	A	543	524	7.90
34	A	438	422	1.30
35	A	393	379	0.85
36	A	260	251	0.59
37	A	226	218	0.36
38	A	185	178	0.43
39	A	70	67	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.047	1.314	0.001
H2	0.398	1.886	-0.675
H3	2.072	1.373	-0.375
H4	1.007	1.802	0.984
C5	-1.901	0.085	-0.427
H6	-1.807	1.146	-0.680
H7	-2.911	-0.083	-0.036
H8	-1.778	-0.502	-1.343
C9	-0.835	-0.335	0.620
H10	-0.979	-1.391	0.874
H11	-0.982	0.252	1.537
C12	0.583	-0.127	0.110
C13	1.368	-1.153	-0.228
H14	1.032	-2.182	-0.137
H15	2.375	-1.003	-0.606

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0972	1.0940	1.0984	3.2224	2.9385	4.1970	3.6171	2.5773	3.4905	2.7573	1.5177	2.4985	3.4985	2.7388
H2	1.0972		1.7764	1.7691	2.9312	2.3259	3.9032	3.2992	2.8508	3.8773	3.0769	2.1683	3.2210	4.1515	3.5010
H3	1.0940	1.7764		1.7799	4.1773	3.8977	5.2025	4.3906	3.5154	4.3023	3.7737	2.1682	2.6260	3.7110	2.4058
H4	1.0984	1.7691	1.7799		3.6597	3.3341	4.4653	4.2985	2.8442	3.7614	2.5810	2.1597	3.2142	4.1383	3.5025
C5	3.2224	2.9312	4.1773	3.6597		1.0948	1.0957	1.0947	1.5515	2.1730	2.1749	2.5509	3.5019	3.7186	4.4163
H6	2.9385	2.3259	3.8977	3.3341	1.0948		1.7734	1.7759	2.1969	3.0884	2.5296	2.8211	3.9460	4.4077	4.7022
H7	4.1970	3.9032	5.2025	4.4653	1.0957	1.7734		1.7794	2.1912	2.5042	2.5115	3.4977	4.4153	4.4681	5.3958
H8	3.6171	3.2992	4.3906	4.2985	1.0947	1.7759	1.7794		2.1835	2.5188	3.0815	2.7979	3.4013	3.4893	4.2481
C9	2.5773	2.8508	3.5154	2.8442	1.5515	2.1969	2.1912	2.1835		1.0960	1.0988	1.5218	2.4988	2.7333	3.5008
H10	3.4905	3.8773	4.3023	3.7614	2.1730	3.0884	2.5042	2.5188	1.0960		1.7713	2.1502	2.6044	2.3861	3.6869
H11	2.7573	3.0769	3.7737	2.5810	2.1749	2.5296	2.5115	3.0815	1.0988	1.7713		2.1519	3.2576	3.5749	4.1756
C12	1.5177	2.1683	2.1682	2.1597	2.5509	2.8211	3.4977	2.7979	1.5218	2.1502	2.1519		1.3351	2.1174	2.1188
C13	2.4985	3.2210	2.6260	3.2142	3.5019	3.9460	4.4153	3.4013	2.4988	2.6044	3.2576	1.3351		1.0860	1.0858
H14	3.4985	4.1515	3.7110	4.1383	3.7186	4.4077	4.4681	3.4893	2.7333	2.3861	3.5749	2.1174	1.0860		1.8475
H15	2.7388	3.5010	2.4058	3.5025	4.4163	4.7022	5.3958	4.2481	3.5008	3.6869	4.1756	2.1188	1.0858	1.8475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	115.978	C1	C12	C13	122.145
H2	C1	H3	108.321	H2	C1	H4	107.362
H2	C1	C12	111.015	H3	C1	H4	108.558
H3	C1	C12	111.200	H4	C1	C12	110.262
C5	C9	H10	109.106	C5	C9	H11	109.099
C5	C9	C12	112.196	H6	C5	H7	108.112
H6	C5	H8	108.407	H6	C5	C9	111.050
H7	C5	H8	108.651	H7	C5	C9	110.548
H8	C5	C9	109.999	C9	C12	C13	121.876
H10	C9	H11	107.615	H10	C9	C12	109.371
H11	C9	C12	109.344	C12	C13	H14	121.639
C12	C13	H15	121.796	H14	C13	H15	116.565

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.595	-0.384
2	H	0.201	0.123
3	H	0.196	0.120
4	H	0.198	0.114
5	C	-0.547	-0.170
6	H	0.188	0.051
7	H	0.188	0.050
8	H	0.196	0.062
9	C	-0.427	-0.050
10	H	0.195	0.043
11	H	0.193	0.046
12	C	0.049	0.165
13	C	-0.380	-0.576
14	H	0.173	0.199
15	H	0.172	0.207

	x	y	z	Total
	-0.308	0.364	0.063	0.481
CHELPG
AIM
ESP	-0.265	0.366	0.052	0.455

	x	y	z
x	8.369	-0.813	-0.751
y	-0.813	8.221	0.387
z	-0.751	0.387	5.503

<r²>	143.686
(<r²>)^1/2	11.987

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

using model chemistry: B3LYP/3-21G

States and conformations

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