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	hartrees
Energy at 0K	-210.005156
Energy at 298.15K	-210.017307
Nuclear repulsion energy	192.109604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3254	10.44
2	A	3475	3112	0.06
3	A	3465	3103	0.54
4	A	3464	3102	0.12
5	A	3463	3101	0.75
6	A	3446	3085	13.59
7	A	3434	3075	0.44
8	A	3327	2979	1.40
9	A	3295	2951	0.61
10	A	3293	2949	0.95
11	A	3230	2892	19.93
12	A	1799	1611	7.96
13	A	1656	1483	7.31
14	A	1648	1476	5.37
15	A	1644	1472	5.86
16	A	1635	1464	4.49
17	A	1612	1444	1.30
18	A	1533	1373	2.95
19	A	1528	1368	8.02
20	A	1515	1357	2.84
21	A	1462	1309	15.69
22	A	1417	1269	3.64
23	A	1370	1227	1.55
24	A	1345	1205	1.11
25	A	1280	1146	2.03
26	A	1216	1089	7.66
27	A	1156	1035	0.95
28	A	1123	1005	3.94
29	A	1088	975	9.03
30	A	1047	938	8.69
31	A	1035	927	21.10
32	A	912	817	56.46
33	A	874	783	0.71
34	A	809	724	0.06
35	A	474	425	6.34
36	A	435	390	8.28
37	A	362	324	2.35
38	A	271	243	48.59
39	A	255	228	0.24
40	A	219	196	9.58
41	A	204	183	0.83
42	A	78	70	3.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.574	1.402	-0.274
H2	-0.277	1.913	0.106
H3	1.370	1.869	0.255
C4	1.787	-0.729	0.002
H5	1.921	-0.779	-1.089
H6	2.656	-0.211	0.437
H7	1.751	-1.753	0.404
C8	0.485	0.025	0.331
H9	0.359	0.044	1.441
C10	-0.738	-0.710	-0.270
H11	-0.626	-0.726	-1.368
H12	-0.728	-1.754	0.087
C13	-2.071	-0.047	0.109
H14	-2.917	-0.623	-0.294
H15	-2.130	0.973	-0.299
H16	-2.181	0.007	1.203

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0631	1.0634	2.4677	2.6887	2.7272	3.4346	1.5067	2.1976	2.4859	2.6764	3.4330	3.0406	4.0363	2.7381	3.4237
H2	1.0631		1.6538	3.3544	3.6741	3.6355	4.1997	2.0482	2.3822	2.6890	3.0424	3.6946	2.6574	3.6829	2.1170	2.9091
H3	1.0634	1.6538		2.6439	3.0195	2.4520	3.6450	2.0468	2.3996	3.3716	3.6536	4.1900	3.9413	4.9893	3.6548	4.1205
C4	2.4677	3.3544	2.6439		1.0999	1.1009	1.1003	1.5403	2.1701	2.5400	2.7751	2.7173	3.9198	4.7153	4.2819	4.2113
H5	2.6887	3.6741	3.0195	1.0999		1.7862	1.7909	2.1729	3.0845	2.7826	2.5626	3.0575	4.2313	4.9053	4.4832	4.7640
H6	2.7272	3.6355	2.4520	1.1009	1.7862		1.7879	2.1855	2.5192	3.5021	3.7805	3.7352	4.7408	5.6358	4.9844	4.9018
H7	3.4346	4.1997	3.6450	1.1003	1.7909	1.7879		2.1836	2.4986	2.7819	3.1379	2.4992	4.1959	4.8540	4.7946	4.3816
C8	1.5067	2.0482	2.0468	1.5403	2.1729	2.1855	2.1836		1.1169	1.5484	2.1645	2.1671	2.5671	3.5200	2.8523	2.8056
H9	2.1976	2.3822	2.3996	2.1701	3.0845	2.5192	2.4986	1.1169		2.1678	3.0743	2.5000	2.7726	3.7673	3.1755	2.5516
C10	2.4859	2.6890	3.3716	2.5400	2.7826	3.5021	2.7819	1.5484	2.1678		1.1033	1.1039	1.5362	2.1814	2.1840	2.1834
H11	2.6764	3.0424	3.6536	2.7751	2.5626	3.7805	3.1379	2.1645	3.0743	1.1033		1.7842	2.1747	2.5322	2.5079	3.0927
H12	3.4330	3.6946	4.1900	2.7173	3.0575	3.7352	2.4992	2.1671	2.5000	1.1039	1.7842		2.1721	2.4939	3.0907	2.5417
C13	3.0406	2.6574	3.9413	3.9198	4.2313	4.7408	4.1959	2.5671	2.7726	1.5362	2.1747	2.1721		1.1003	1.1006	1.1010
H14	4.0363	3.6829	4.9893	4.7153	4.9053	5.6358	4.8540	3.5200	3.7673	2.1814	2.5322	2.4939	1.1003		1.7798	1.7840
H15	2.7381	2.1170	3.6548	4.2819	4.4832	4.9844	4.7946	2.8523	3.1755	2.1840	2.5079	3.0907	1.1006	1.7798		1.7868
H16	3.4237	2.9091	4.1205	4.2113	4.7640	4.9018	4.3816	2.8056	2.5516	2.1834	3.0927	2.5417	1.1010	1.7840	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.162	N1	C8	H9	112.938
N1	C8	C10	108.910	H2	N1	H3	102.102
H2	N1	C8	104.366	H3	N1	C8	104.241
C4	C8	H9	108.454	C4	C8	C10	110.642
H5	C4	H6	108.507	H5	C4	H7	108.972
H5	C4	C8	109.648	H6	C4	H7	108.636
H6	C4	C8	110.573	H7	C4	C8	110.460
C8	C10	H11	108.254	C8	C10	H12	108.424
C8	C10	C13	112.660	H9	C8	C10	107.747
C10	C13	H14	110.573	C10	C13	H15	110.768
C10	C13	H16	110.693	H11	C10	H12	107.869
H11	C10	C13	109.867	H12	C10	C13	109.637
H14	C13	H15	107.933	H14	C13	H16	108.272
H15	C13	H16	108.508

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

using model chemistry: LSDA/STO-3G

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	-0.386
2	H	0.158
3	H	0.157
4	C	-0.276
5	H	0.101
6	H	0.089
7	H	0.092
8	C	-0.015
9	H	0.071
10	C	-0.171
11	H	0.098
12	H	0.088
13	C	-0.278
14	H	0.094
15	H	0.091
16	H	0.088

	x	y	z	Total
	-0.171	-0.024	1.570	1.580
CHELPG
AIM
ESP

	x	y	z
x	4.335	0.044	0.066
y	0.044	3.996	0.025
z	0.066	0.025	3.209

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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