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	hartrees
Energy at 0K	-213.736603
Energy at 298.15K	-213.749243
Nuclear repulsion energy	193.697755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3559	3435	0.07
2	A	3482	3361	1.93
3	A	3134	3024	29.34
4	A	3122	3012	33.36
5	A	3115	3006	29.21
6	A	3115	3006	37.41
7	A	3080	2972	11.46
8	A	3038	2931	25.72
9	A	3034	2928	39.39
10	A	3033	2927	20.11
11	A	2909	2808	82.58
12	A	1639	1581	31.97
13	A	1479	1427	6.62
14	A	1470	1419	1.43
15	A	1467	1416	7.39
16	A	1459	1408	3.68
17	A	1446	1395	0.82
18	A	1416	1366	4.69
19	A	1388	1339	13.69
20	A	1387	1338	7.73
21	A	1367	1319	7.14
22	A	1319	1273	3.84
23	A	1288	1243	1.56
24	A	1255	1211	0.33
25	A	1193	1151	2.19
26	A	1156	1116	11.28
27	A	1076	1039	0.52
28	A	1038	1002	2.27
29	A	1011	976	6.80
30	A	974	939	3.33
31	A	953	919	14.42
32	A	881	850	96.62
33	A	817	789	1.53
34	A	769	742	0.84
35	A	478	461	6.58
36	A	452	436	5.10
37	A	370	357	1.67
38	A	283	273	29.04
39	A	249	241	0.51
40	A	231	223	3.82
41	A	224	216	14.63
42	A	99	95	2.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.573	1.376	-0.242
H2	-0.211	1.938	0.093
H3	1.404	1.841	0.129
C4	1.773	-0.722	-0.007
H5	1.922	-0.757	-1.098
H6	2.651	-0.225	0.438
H7	1.744	-1.753	0.378
C8	0.488	0.027	0.326
H9	0.378	0.036	1.436
C10	-0.735	-0.696	-0.246
H11	-0.616	-0.754	-1.343
H12	-0.730	-1.733	0.132
C13	-2.071	-0.043	0.092
H14	-2.914	-0.642	-0.288
H15	-2.163	0.958	-0.358
H16	-2.206	0.061	1.182

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0211	1.0217	2.4280	2.6651	2.7094	3.3980	1.4657	2.1555	2.4502	2.6768	3.3918	3.0197	4.0289	2.7701	3.3885
H2	1.0211		1.6184	3.3196	3.6374	3.6038	4.1866	2.0474	2.4011	2.7064	3.0774	3.7074	2.7172	3.7552	2.2295	2.9476
H3	1.0217	1.6184		2.5932	2.9199	2.4329	3.6191	2.0416	2.4532	3.3394	3.6033	4.1629	3.9534	4.9981	3.7065	4.1607
C4	2.4280	3.3196	2.5932		1.1018	1.1027	1.1011	1.5244	2.1454	2.5190	2.7374	2.7029	3.9048	4.6956	4.2938	4.2264
H5	2.6651	3.6374	2.9199	1.1018		1.7813	1.7895	2.1683	3.0716	2.7908	2.5503	3.0823	4.2278	4.9046	4.4919	4.7870
H6	2.7094	3.6038	2.4329	1.1027	1.7813		1.7781	2.1806	2.4964	3.4860	3.7583	3.7147	4.7383	5.6272	5.0206	4.9224
H7	3.3980	4.1866	3.6191	1.1011	1.7895	1.7781		2.1799	2.4878	2.7663	3.0871	2.4865	4.1910	4.8347	4.8125	4.4212
C8	1.4657	2.0474	2.0416	1.5244	2.1683	2.1806	2.1799		1.1149	1.5315	2.1483	2.1495	2.5707	3.5207	2.8916	2.8271
H9	2.1555	2.4011	2.4532	2.1454	3.0716	2.4964	2.4878	1.1149		2.1453	3.0548	2.4611	2.7944	3.7768	3.2440	2.5966
C10	2.4502	2.7064	3.3394	2.5190	2.7908	3.4860	2.7663	1.5315	2.1453		1.1043	1.1041	1.5255	2.1800	2.1884	2.1863
H11	2.6768	3.0774	3.6033	2.7374	2.5503	3.7583	3.0871	2.1483	3.0548	1.1043		1.7737	2.1636	2.5303	2.5087	3.0933
H12	3.3918	3.7074	4.1629	2.7029	3.0823	3.7147	2.4865	2.1495	2.4611	1.1041	1.7737		2.1580	2.4771	3.0885	2.5500
C13	3.0197	2.7172	3.9534	3.9048	4.2278	4.7383	4.1910	2.5707	2.7944	1.5255	2.1636	2.1580		1.1012	1.1021	1.1035
H14	4.0289	3.7552	4.9981	4.6956	4.9046	5.6272	4.8347	3.5207	3.7768	2.1800	2.5303	2.4771	1.1012		1.7692	1.7767
H15	2.7701	2.2295	3.7065	4.2938	4.4919	5.0206	4.8125	2.8916	3.2440	2.1884	2.5087	3.0885	1.1021	1.7692		1.7835
H16	3.3885	2.9476	4.1607	4.2264	4.7870	4.9224	4.4212	2.8271	2.5966	2.1863	3.0933	2.5500	1.1035	1.7767	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.570	N1	C8	H9	112.579
N1	C8	C10	109.650	H2	N1	H3	104.791
H2	N1	C8	109.540	H3	N1	C8	109.014
C4	C8	H9	107.740	C4	C8	C10	111.038
H5	C4	H6	107.801	H5	C4	H7	108.649
H5	C4	C8	110.267	H6	C4	H7	107.576
H6	C4	C8	111.191	H7	C4	C8	111.233
C8	C10	H11	108.091	C8	C10	H12	108.192
C8	C10	C13	114.479	H9	C8	C10	107.270
C10	C13	H14	111.158	C10	C13	H15	111.776
C10	C13	H16	111.524	H11	C10	H12	106.868
H11	C10	C13	109.676	H12	C10	C13	109.254
H14	C13	H15	106.830	H14	C13	H16	107.391
H15	C13	H16	107.924

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.180
2	H	0.081
3	H	0.083
4	C	-0.027
5	H	0.045
6	H	0.029
7	H	0.035
8	C	-0.119
9	H	0.003
10	C	-0.046
11	H	0.034
12	H	0.025
13	C	-0.086
14	H	0.042
15	H	0.044
16	H	0.037

	x	y	z	Total
	-0.019	0.251	1.141	1.169
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	150.883
(<r²>)^1/2	12.283

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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