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	hartrees
Energy at 0K	-213.771486
Energy at 298.15K	-213.784143
Nuclear repulsion energy	194.433942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3458	0.10
2	A	3541	3380	0.69
3	A	3149	3006	30.14
4	A	3138	2996	32.95
5	A	3132	2990	39.28
6	A	3131	2989	24.91
7	A	3098	2958	8.85
8	A	3055	2917	35.14
9	A	3053	2915	24.80
10	A	3051	2913	15.35
11	A	2935	2802	70.56
12	A	1663	1587	38.55
13	A	1512	1443	7.05
14	A	1502	1434	1.80
15	A	1500	1432	5.37
16	A	1492	1424	2.72
17	A	1475	1409	0.63
18	A	1428	1364	5.29
19	A	1407	1344	14.58
20	A	1406	1343	5.09
21	A	1388	1325	8.90
22	A	1336	1275	3.46
23	A	1303	1244	1.86
24	A	1266	1208	0.58
25	A	1205	1150	2.01
26	A	1171	1118	11.35
27	A	1080	1031	1.08
28	A	1042	995	2.73
29	A	1019	973	5.84
30	A	983	938	2.60
31	A	956	913	11.35
32	A	874	835	106.05
33	A	820	783	2.96
34	A	771	736	1.56
35	A	477	455	6.57
36	A	452	431	5.46
37	A	371	355	1.08
38	A	290	277	29.64
39	A	254	242	0.26
40	A	227	217	2.35
41	A	221	211	14.28
42	A	103	98	1.61

Atom	x (Å)	y (Å)	z (Å)
N1	0.566	1.374	-0.237
H2	-0.214	1.933	0.087
H3	1.400	1.834	0.108
C4	1.770	-0.718	-0.007
H5	1.913	-0.758	-1.091
H6	2.642	-0.219	0.429
H7	1.743	-1.739	0.380
C8	0.486	0.028	0.326
H9	0.375	0.038	1.427
C10	-0.731	-0.699	-0.246
H11	-0.613	-0.761	-1.333
H12	-0.726	-1.727	0.136
C13	-2.064	-0.043	0.091
H14	-2.902	-0.643	-0.275
H15	-2.155	0.945	-0.368
H16	-2.190	0.073	1.173

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0127	1.0133	2.4240	2.6618	2.6999	3.3844	1.4611	2.1421	2.4451	2.6732	3.3792	3.0058	4.0116	2.7580	3.3580
H2	1.0127		1.6165	3.3117	3.6260	3.5917	4.1706	2.0429	2.3937	2.7027	3.0710	3.6951	2.7072	3.7403	2.2254	2.9228
H3	1.0133	1.6165		2.5814	2.9017	2.4215	3.6003	2.0364	2.4525	3.3293	3.5865	4.1473	3.9404	4.9786	3.6955	4.1380
C4	2.4240	3.3117	2.5814		1.0936	1.0946	1.0929	1.5223	2.1386	2.5123	2.7273	2.6958	3.8948	4.6800	4.2784	4.2072
H5	2.6618	3.6260	2.9017	1.0936		1.7692	1.7767	2.1594	3.0556	2.7763	2.5375	3.0670	4.2106	4.8848	4.4692	4.7591
H6	2.6999	3.5917	2.4215	1.0946	1.7692		1.7665	2.1728	2.4897	3.4726	3.7404	3.7009	4.7217	5.6039	5.0004	4.8974
H7	3.3844	4.1706	3.6003	1.0929	1.7767	1.7665		2.1692	2.4746	2.7551	3.0727	2.4803	4.1778	4.8166	4.7917	4.4019
C8	1.4611	2.0429	2.0364	1.5223	2.1594	2.1728	2.1692		1.1062	1.5281	2.1407	2.1405	2.5619	3.5049	2.8807	2.8066
H9	2.1421	2.3937	2.4525	2.1386	3.0556	2.4897	2.4746	1.1062		2.1366	3.0387	2.4484	2.7829	3.7549	3.2327	2.5783
C10	2.4451	2.7027	3.3293	2.5123	2.7763	3.4726	2.7551	1.5281	2.1366		1.0959	1.0959	1.5241	2.1718	2.1792	2.1765
H11	2.6732	3.0710	3.5865	2.7273	2.5375	3.7404	3.0727	2.1407	3.0387	1.0959		1.7618	2.1567	2.5246	2.4942	3.0762
H12	3.3792	3.6951	4.1473	2.6958	3.0670	3.7009	2.4803	2.1405	2.4484	1.0959	1.7618		2.1515	2.4653	3.0720	2.5413
C13	3.0058	2.7072	3.9404	3.8948	4.2106	4.7217	4.1778	2.5619	2.7829	1.5241	2.1567	2.1515		1.0929	1.0937	1.0951
H14	4.0116	3.7403	4.9786	4.6800	4.8848	5.6039	4.8166	3.5049	3.7549	2.1718	2.5246	2.4653	1.0929		1.7574	1.7647
H15	2.7580	2.2254	3.6955	4.2784	4.4692	5.0004	4.7917	2.8807	3.2327	2.1792	2.4942	3.0720	1.0937	1.7574		1.7713
H16	3.3580	2.9228	4.1380	4.2072	4.7591	4.8974	4.4019	2.8066	2.5783	2.1765	3.0762	2.5413	1.0951	1.7647	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.665	N1	C8	H9	112.369
N1	C8	C10	109.744	H2	N1	H3	105.853
H2	N1	C8	110.020	H3	N1	C8	109.440
C4	C8	H9	107.857	C4	C8	C10	110.892
H5	C4	H6	107.903	H5	C4	H7	108.694
H5	C4	C8	110.203	H6	C4	H7	107.706
H6	C4	C8	111.203	H7	C4	C8	111.023
C8	C10	H11	108.203	C8	C10	H12	108.191
C8	C10	C13	114.143	H9	C8	C10	107.313
C10	C13	H14	111.103	C10	C13	H15	111.649
C10	C13	H16	111.350	H11	C10	H12	106.997
H11	C10	C13	109.732	H12	C10	C13	109.324
H14	C13	H15	106.967	H14	C13	H16	107.514
H15	C13	H16	108.045

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.570
2	H	0.248
3	H	0.245
4	C	-0.447
5	H	0.150
6	H	0.131
7	H	0.138
8	C	0.018
9	H	0.083
10	C	-0.201
11	H	0.132
12	H	0.119
13	C	-0.468
14	H	0.143
15	H	0.144
16	H	0.136

	x	y	z	Total
	-0.009	0.174	1.123	1.136
CHELPG
AIM
ESP

	x	y	z
x	8.747	-0.007	0.025
y	-0.007	7.768	0.003
z	0.025	0.003	6.808

<r²>	149.740
(<r²>)^1/2	12.237

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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