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	hartrees
Energy at 0K	-213.810353
Energy at 298.15K	-213.823034
Nuclear repulsion energy	194.505387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3456	0.04
2	A	3534	3381	1.00
3	A	3135	2999	37.22
4	A	3125	2989	39.23
5	A	3118	2983	56.70
6	A	3118	2983	19.81
7	A	3086	2952	8.38
8	A	3048	2916	38.42
9	A	3045	2913	25.69
10	A	3043	2912	20.60
11	A	2932	2805	76.00
12	A	1663	1591	44.41
13	A	1512	1447	9.74
14	A	1502	1437	3.26
15	A	1500	1435	7.39
16	A	1492	1427	4.85
17	A	1476	1412	1.20
18	A	1429	1367	6.21
19	A	1408	1347	13.24
20	A	1406	1345	9.65
21	A	1387	1327	9.73
22	A	1336	1278	1.51
23	A	1304	1247	1.28
24	A	1264	1209	0.49
25	A	1203	1151	2.41
26	A	1168	1118	10.59
27	A	1078	1032	1.27
28	A	1040	995	3.29
29	A	1021	976	5.42
30	A	985	943	3.68
31	A	952	911	8.81
32	A	869	831	111.24
33	A	820	784	6.02
34	A	773	739	2.00
35	A	480	459	7.01
36	A	455	435	6.24
37	A	373	357	1.41
38	A	288	276	32.74
39	A	254	243	0.44
40	A	231	221	4.48
41	A	220	211	15.28
42	A	102	98	2.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.563	1.373	-0.235
H2	-0.217	1.933	0.088
H3	1.400	1.836	0.099
C4	1.771	-0.715	-0.010
H5	1.910	-0.749	-1.093
H6	2.641	-0.215	0.426
H7	1.748	-1.737	0.374
C8	0.486	0.025	0.328
H9	0.379	0.037	1.428
C10	-0.730	-0.702	-0.242
H11	-0.609	-0.765	-1.328
H12	-0.727	-1.727	0.142
C13	-2.064	-0.043	0.089
H14	-2.900	-0.644	-0.275
H15	-2.152	0.942	-0.378
H16	-2.191	0.080	1.169

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0127	1.0133	2.4230	2.6562	2.6977	3.3839	1.4624	2.1405	2.4445	2.6718	3.3788	3.0008	4.0071	2.7524	3.3501
H2	1.0127		1.6203	3.3129	3.6212	3.5911	4.1734	2.0473	2.3969	2.7045	3.0723	3.6961	2.7044	3.7375	2.2237	2.9153
H3	1.0133	1.6203		2.5797	2.8912	2.4189	3.6004	2.0409	2.4584	3.3305	3.5824	4.1497	3.9403	4.9776	3.6939	4.1382
C4	2.4230	3.3129	2.5797		1.0927	1.0938	1.0922	1.5211	2.1378	2.5121	2.7211	2.6996	3.8943	4.6790	4.2743	4.2092
H5	2.6562	3.6212	2.8912	1.0927		1.7685	1.7761	2.1557	3.0524	2.7745	2.5297	3.0720	4.2052	4.8801	4.4574	4.7560
H6	2.6977	3.5911	2.4189	1.0938	1.7685		1.7656	2.1703	2.4863	3.4709	3.7336	3.7026	4.7195	5.6012	4.9955	4.8972
H7	3.3839	4.1734	3.6004	1.0922	1.7761	1.7656		2.1686	2.4770	2.7558	3.0654	2.4860	4.1812	4.8188	4.7909	4.4103
C8	1.4624	2.0473	2.0409	1.5211	2.1557	2.1703	2.1686		1.1051	1.5273	2.1369	2.1395	2.5617	3.5036	2.8804	2.8063
H9	2.1405	2.3969	2.4584	2.1378	3.0524	2.4863	2.4770	1.1051		2.1366	3.0358	2.4473	2.7868	3.7568	3.2382	2.5834
C10	2.4445	2.7045	3.3305	2.5121	2.7745	3.4709	2.7558	1.5273	2.1366		1.0950	1.0951	1.5235	2.1706	2.1770	2.1757
H11	2.6718	3.0723	3.5824	2.7211	2.5297	3.7336	3.0654	2.1369	3.0358	1.0950		1.7615	2.1554	2.5248	2.4892	3.0744
H12	3.3788	3.6961	4.1497	2.6996	3.0720	3.7026	2.4860	2.1395	2.4473	1.0951	1.7615		2.1509	2.4635	3.0696	2.5418
C13	3.0008	2.7044	3.9403	3.8943	4.2052	4.7195	4.1812	2.5617	2.7868	1.5235	2.1554	2.1509		1.0921	1.0928	1.0944
H14	4.0071	3.7375	4.9776	4.6790	4.8801	5.6012	4.8188	3.5036	3.7568	2.1706	2.5248	2.4635	1.0921		1.7558	1.7632
H15	2.7524	2.2237	3.6939	4.2743	4.4574	4.9955	4.7909	2.8804	3.2382	2.1770	2.4892	3.0696	1.0928	1.7558		1.7711
H16	3.3501	2.9153	4.1382	4.2092	4.7560	4.8972	4.4103	2.8063	2.5834	2.1757	3.0744	2.5418	1.0944	1.7632	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.596	N1	C8	H9	112.217
N1	C8	C10	109.678	H2	N1	H3	106.211
H2	N1	C8	110.293	H3	N1	C8	109.718
C4	C8	H9	107.938	C4	C8	C10	110.988
H5	C4	H6	107.958	H5	C4	H7	108.758
H5	C4	C8	110.042	H6	C4	H7	107.737
H6	C4	C8	111.141	H7	C4	C8	111.102
C8	C10	H11	108.016	C8	C10	H12	108.206
C8	C10	C13	114.208	H9	C8	C10	107.428
C10	C13	H14	111.101	C10	C13	H15	111.572
C10	C13	H16	111.370	H11	C10	H12	107.083
H11	C10	C13	109.720	H12	C10	C13	109.357
H14	C13	H15	106.949	H14	C13	H16	107.498
H15	C13	H16	108.142

All results from a given calculation for CH₃C(NH₂)HCH₂CH₃ (2-Butanamine)

using model chemistry: mPW1PW91/6-311G**

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	N	-0.456
2	H	0.195
3	H	0.194
4	C	-0.303
5	H	0.127
6	H	0.112
7	H	0.116
8	C	-0.131
9	H	0.110
10	C	-0.225
11	H	0.128
12	H	0.118
13	C	-0.348
14	H	0.126
15	H	0.121
16	H	0.115

	x	y	z	Total
	0.000	0.203	1.219	1.236
CHELPG
AIM
ESP

	x	y	z
x	9.220	-0.048	0.021
y	-0.048	8.128	0.029
z	0.021	0.029	7.249

<r²>	150.000
(<r²>)^1/2	12.247

All results from a given calculation for CH3C(NH2)HCH2CH3 (2-Butanamine)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for CH₃C(NH₂)HCH₂CH₃ (2-Butanamine)