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	hartrees
Energy at 0K	-213.744133
Energy at 298.15K	-213.756703
Nuclear repulsion energy	192.971523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3509	0.03
2	A	3534	3400	1.07
3	A	3131	3012	43.99
4	A	3114	2995	55.16
5	A	3110	2991	55.61
6	A	3109	2991	29.78
7	A	3077	2960	8.12
8	A	3039	2924	26.07
9	A	3034	2919	39.48
10	A	3031	2916	28.51
11	A	2887	2777	102.09
12	A	1705	1640	43.26
13	A	1555	1496	8.68
14	A	1546	1487	4.36
15	A	1542	1484	4.19
16	A	1537	1478	4.51
17	A	1524	1466	0.62
18	A	1453	1398	3.45
19	A	1452	1397	10.60
20	A	1429	1375	5.37
21	A	1415	1361	28.93
22	A	1375	1323	5.50
23	A	1326	1275	2.20
24	A	1269	1220	2.35
25	A	1216	1170	3.46
26	A	1187	1142	3.58
27	A	1073	1033	7.81
28	A	1048	1008	4.61
29	A	1022	983	2.64
30	A	1016	977	4.74
31	A	945	909	3.91
32	A	839	807	6.99
33	A	788	758	1.13
34	A	623	599	199.74
35	A	488	470	18.49
36	A	462	444	7.58
37	A	380	365	1.02
38	A	272	262	24.59
39	A	261	251	0.09
40	A	230	221	1.22
41	A	207	199	33.79
42	A	101	97	3.42

Atom	x (Å)	y (Å)	z (Å)
N1	0.578	1.385	-0.199
H2	-0.217	1.980	0.003
H3	1.457	1.854	-0.013
C4	1.784	-0.728	-0.011
H5	1.920	-0.759	-1.097
H6	2.657	-0.230	0.429
H7	1.756	-1.755	0.372
C8	0.488	0.019	0.335
H9	0.374	0.006	1.440
C10	-0.741	-0.699	-0.258
H11	-0.619	-0.736	-1.348
H12	-0.740	-1.736	0.108
C13	-2.085	-0.041	0.093
H14	-2.924	-0.634	-0.288
H15	-2.171	0.959	-0.349
H16	-2.211	0.053	1.180

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0131	1.0139	2.4404	2.6838	2.7068	3.4016	1.4693	2.1514	2.4671	2.6927	3.4015	3.0348	4.0434	2.7856	3.3842
H2	1.0131		1.6789	3.3673	3.6437	3.6505	4.2399	2.1103	2.5121	2.7428	3.0604	3.7543	2.7540	3.7752	2.2330	3.0128
H3	1.0139	1.6789		2.6026	2.8661	2.4448	3.6410	2.1039	2.5880	3.3780	3.5777	4.2105	4.0188	5.0462	3.7521	4.2570
C4	2.4404	3.3673	2.6026		1.0957	1.0977	1.0957	1.5351	2.1520	2.5371	2.7498	2.7200	3.9311	4.7170	4.3130	4.2410
H5	2.6838	3.6437	2.8661	1.0957		1.7761	1.7829	2.1693	3.0680	2.7907	2.5508	3.0793	4.2394	4.9125	4.4994	4.7862
H6	2.7068	3.6505	2.4448	1.0977	1.7761		1.7721	2.1854	2.5081	3.4988	3.7614	3.7300	4.7583	5.6418	5.0331	4.9339
H7	3.4016	4.2399	3.6410	1.0957	1.7829	1.7721		2.1804	2.4799	2.7831	3.1043	2.5099	4.2155	4.8573	4.8275	4.4334
C8	1.4693	2.1103	2.1039	1.5351	2.1693	2.1854	2.1804		1.1109	1.5422	2.1515	2.1540	2.5855	3.5297	2.9022	2.8285
H9	2.1514	2.5121	2.5880	2.1520	3.0680	2.5081	2.4799	1.1109		2.1503	3.0514	2.4597	2.8044	3.7781	3.2536	2.5984
C10	2.4671	2.7428	3.3780	2.5371	2.7907	3.4988	2.7831	1.5422	2.1503		1.0979	1.0994	1.5375	2.1842	2.1916	2.1895
H11	2.6927	3.0604	3.5777	2.7498	2.5508	3.7614	3.1043	2.1515	3.0514	1.0979		1.7708	2.1708	2.5396	2.5063	3.0903
H12	3.4015	3.7543	4.2105	2.7200	3.0793	3.7300	2.5099	2.1540	2.4597	1.0994	1.7708		2.1643	2.4780	3.0855	2.5520
C13	3.0348	2.7540	4.0188	3.9311	4.2394	4.7583	4.2155	2.5855	2.8044	1.5375	2.1708	2.1643		1.0961	1.0966	1.0981
H14	4.0434	3.7752	5.0462	4.7170	4.9125	5.6418	4.8573	3.5297	3.7781	2.1842	2.5396	2.4780	1.0961		1.7636	1.7709
H15	2.7856	2.2330	3.7521	4.3130	4.4994	5.0331	4.8275	2.9022	3.2536	2.1916	2.5063	3.0855	1.0966	1.7636		1.7779
H16	3.3842	3.0128	4.2570	4.2410	4.7862	4.9339	4.4334	2.8285	2.5984	2.1895	3.0903	2.5520	1.0981	1.7709	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.615	N1	C8	H9	112.240
N1	C8	C10	109.989	H2	N1	H3	111.832
H2	N1	C8	115.212	H3	N1	C8	114.584
C4	C8	H9	107.764	C4	C8	C10	111.061
H5	C4	H6	108.145	H5	C4	H7	108.898
H5	C4	C8	109.970	H6	C4	H7	107.781
H6	C4	C8	111.120	H7	C4	C8	110.842
C8	C10	H11	107.973	C8	C10	H12	108.084
C8	C10	C13	114.178	H9	C8	C10	107.166
C10	C13	H14	110.954	C10	C13	H15	111.515
C10	C13	H16	111.255	H11	C10	H12	107.394
H11	C10	C13	109.790	H12	C10	C13	109.195
H14	C13	H15	107.090	H14	C13	H16	107.627
H15	C13	H16	108.211

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

using model chemistry: B3LYP/6-31G

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	-0.706
2	H	0.277
3	H	0.273
4	C	-0.401
5	H	0.147
6	H	0.121
7	H	0.128
8	C	0.047
9	H	0.096
10	C	-0.207
11	H	0.135
12	H	0.115
13	C	-0.421
14	H	0.134
15	H	0.133
16	H	0.128

	x	y	z	Total
	0.047	0.326	1.100	1.148
CHELPG
AIM
ESP

	x	y	z
x	8.306	0.055	0.019
y	0.055	7.477	-0.135
z	0.019	-0.135	6.461

<r²>	152.239
(<r²>)^1/2	12.339

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

using model chemistry: B3LYP/6-31G

States and conformations

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