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	hartrees
Energy at 0K	-157.656631
Energy at 298.15K	-157.665089
HF Energy	-157.656631
Nuclear repulsion energy	122.597525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3051	23.25
2	A	3122	3000	28.11
3	A	3114	2993	16.88
4	A	3114	2993	35.31
5	A	3045	2926	26.18
6	A	3042	2924	30.09
7	A	3007	2890	25.25
8	A	2967	2852	41.55
9	A	2943	2828	35.66
10	A	1499	1440	4.33
11	A	1492	1434	7.54
12	A	1479	1421	7.00
13	A	1467	1410	7.28
14	A	1461	1404	0.87
15	A	1422	1367	1.73
16	A	1407	1352	4.98
17	A	1395	1341	1.79
18	A	1310	1259	4.76
19	A	1268	1218	0.05
20	A	1187	1141	0.30
21	A	1144	1100	0.29
22	A	1067	1026	0.71
23	A	1048	1008	0.46
24	A	986	948	3.66
25	A	971	933	1.47
26	A	858	824	0.26
27	A	765	735	1.22
28	A	432	415	0.21
29	A	371	357	20.82
30	A	255	245	1.36
31	A	234	225	0.31
32	A	106	102	0.31
33	A	63	60	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.971	-0.046	-0.073
H2	2.051	-0.838	-0.822
H3	2.660	0.754	-0.346
H4	2.328	-0.472	0.876
C5	0.574	0.447	0.043
H6	0.410	1.464	0.386
C7	-0.567	-0.503	0.102
H8	-0.559	-1.028	1.070
H9	-0.426	-1.286	-0.652
C10	-1.921	0.166	-0.089
H11	-2.093	0.925	0.677
H12	-1.977	0.657	-1.062
H13	-2.734	-0.559	-0.028

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0936	1.0911	1.0994	1.4852	2.2196	2.5843	2.9444	2.7596	3.8977	4.2443	4.1304	4.7330
H2	1.0936		1.7700	1.7590	2.1403	3.0747	2.7964	3.2297	2.5226	4.1622	4.7461	4.3033	4.8587
H3	1.0911	1.7700		1.7628	2.1434	2.4703	3.4920	3.9426	3.7116	4.6258	4.8642	4.6931	5.5607
H4	1.0994	1.7590	1.7628		2.1479	2.7693	2.9968	2.9467	3.2526	4.4042	4.6407	4.8548	5.1432
C5	1.4852	2.1403	2.1434	2.1479		1.0857	1.4865	2.1251	2.1184	2.5151	2.7827	2.7891	3.4592
H6	2.2196	3.0747	2.4703	2.7693	1.0857		2.2148	2.7599	3.0560	2.7103	2.5763	2.9069	3.7619
C7	2.5843	2.7964	3.4920	2.9968	1.4865	2.2148		1.1012	1.0959	1.5228	2.1676	2.1660	2.1720
H8	2.9444	3.2297	3.9426	2.9467	2.1251	2.7599	1.1012		1.7464	2.1509	2.5143	3.0657	2.4814
H9	2.7596	2.5226	3.7116	3.2526	2.1184	3.0560	1.0959	1.7464		2.1590	3.0713	2.5200	2.4993
C10	3.8977	4.1622	4.6258	4.4042	2.5151	2.7103	1.5228	2.1509	2.1590		1.0921	1.0913	1.0913
H11	4.2443	4.7461	4.8642	4.6407	2.7827	2.5763	2.1676	2.5143	3.0713	1.0921		1.7636	1.7642
H12	4.1304	4.3033	4.6931	4.8548	2.7891	2.9069	2.1660	3.0657	2.5200	1.0913	1.7636		1.7668
H13	4.7330	4.8587	5.5607	5.1432	3.4592	3.7619	2.1720	2.4814	2.4993	1.0913	1.7642	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.569	C1	C5	C7	120.833
H2	C1	H3	108.228	H2	C1	H4	106.663
H2	C1	C5	111.286	H3	C1	H4	107.179
H3	C1	C5	111.695	H4	C1	C5	111.546
C5	C7	H8	109.513	C5	C7	H9	109.296
C5	C7	C10	113.382	H6	C5	C7	118.029
C7	C10	H11	110.906	C7	C10	H12	110.825
C7	C10	H13	111.302	H8	C7	H9	105.289
H8	C7	C10	109.049	H9	C7	C10	109.996
H11	C10	H12	107.757	H11	C10	H13	107.807
H12	C10	H13	108.101

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.270
2	H	0.094
3	H	0.102
4	H	0.092
5	C	-0.159
6	H	0.108
7	C	-0.124
8	H	0.084
9	H	0.086
10	C	-0.303
11	H	0.094
12	H	0.098
13	H	0.097

	x	y	z	Total
	0.061	-0.164	0.140	0.224
CHELPG
AIM
ESP

	x	y	z
x	8.820	-0.053	-0.002
y	-0.053	7.099	-0.008
z	-0.002	-0.008	6.287

<r²>	115.748
(<r²>)^1/2	10.759

All results from a given calculation for CH3CHCH2CH3 (2-Butyl radical)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)