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	hartrees
Energy at 0K	-212.701249
Energy at 298.15K	-212.713831
Nuclear repulsion energy	195.873908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3505	3462	1.35
2	A	3421	3379	0.51
3	A	3054	3017	19.02
4	A	3049	3012	17.93
5	A	3038	3001	21.21
6	A	3032	2995	30.88
7	A	2998	2962	8.63
8	A	2960	2924	22.65
9	A	2958	2921	37.35
10	A	2952	2915	7.51
11	A	2812	2777	81.08
12	A	1575	1555	55.71
13	A	1438	1420	14.20
14	A	1424	1407	2.92
15	A	1421	1403	13.97
16	A	1411	1394	7.25
17	A	1392	1375	2.67
18	A	1370	1353	7.90
19	A	1335	1318	14.25
20	A	1332	1316	32.66
21	A	1316	1300	3.87
22	A	1269	1254	0.03
23	A	1244	1228	0.74
24	A	1206	1191	0.83
25	A	1175	1161	2.36
26	A	1125	1111	7.15
27	A	1069	1056	0.33
28	A	1023	1010	3.06
29	A	978	966	6.81
30	A	945	933	3.03
31	A	927	916	9.05
32	A	812	802	27.84
33	A	797	787	90.93
34	A	744	735	13.96
35	A	471	465	6.13
36	A	453	448	8.62
37	A	366	362	1.79
38	A	301	297	26.26
39	A	254	251	7.73
40	A	232	229	5.34
41	A	215	212	15.04
42	A	115	113	2.84

Atom	x (Å)	y (Å)	z (Å)
N1	0.503	1.356	-0.228
H2	-0.302	1.898	0.099
H3	1.344	1.857	0.071
C4	1.770	-0.670	-0.023
H5	1.887	-0.678	-1.119
H6	2.642	-0.151	0.408
H7	1.780	-1.709	0.344
C8	0.483	0.023	0.336
H9	0.383	0.023	1.450
C10	-0.708	-0.729	-0.217
H11	-0.562	-0.825	-1.309
H12	-0.702	-1.750	0.204
C13	-2.024	-0.050	0.072
H14	-2.880	-0.647	-0.276
H15	-2.085	0.924	-0.441
H16	-2.157	0.122	1.154

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0235	1.0234	2.3990	2.6165	2.6926	3.3691	1.4478	2.1463	2.4114	2.6572	3.3598	2.9072	3.9322	2.6323	3.2415
H2	1.0235		1.6467	3.3020	3.5924	3.5996	4.1714	2.0461	2.4100	2.6766	3.0760	3.6713	2.5997	3.6419	2.1019	2.7761
H3	1.0234	1.6467		2.5648	2.8523	2.4143	3.6026	2.0434	2.4878	3.3139	3.5678	4.1492	3.8703	4.9230	3.5902	4.0546
C4	2.3990	3.3020	2.5648		1.1027	1.1027	1.1010	1.5057	2.1389	2.4866	2.6679	2.7071	3.8457	4.6576	4.1929	4.1756
H5	2.6165	3.5924	2.8523	1.1027		1.7837	1.7927	2.1401	3.0584	2.7475	2.4603	3.0984	4.1357	4.8412	4.3358	4.7072
H6	2.6926	3.5996	2.4143	1.1027	1.7837		1.7818	2.1673	2.4939	3.4567	3.6972	3.7124	4.6792	5.5868	4.9215	4.8643
H7	3.3691	4.1714	3.6026	1.1010	1.7927	1.7818		2.1638	2.4852	2.7323	2.9996	2.4862	4.1590	4.8201	4.7422	4.4171
C8	1.4478	2.0461	2.0434	1.5057	2.1401	2.1673	2.1638		1.1182	1.5134	2.1255	2.1368	2.5218	3.4836	2.8304	2.7654
H9	2.1463	2.4100	2.4878	2.1389	3.0584	2.4939	2.4852	1.1182		2.1296	3.0371	2.4238	2.7746	3.7519	3.2372	2.5590
C10	2.4114	2.6766	3.3139	2.4866	2.7475	3.4567	2.7323	1.5134	2.1296		1.1058	1.1046	1.5087	2.1748	2.1634	2.1688
H11	2.6572	3.0760	3.5678	2.6679	2.4603	3.6972	2.9996	2.1255	3.0371	1.1058		1.7789	2.1549	2.5445	2.4763	3.0833
H12	3.3598	3.6713	4.1492	2.7071	3.0984	3.7124	2.4862	2.1368	2.4238	1.1046	1.7789		2.1582	2.4889	3.0796	2.5548
C13	2.9072	2.5997	3.8703	3.8457	4.1357	4.6792	4.1590	2.5218	2.7746	1.5087	2.1549	2.1582		1.1003	1.1027	1.1040
H14	3.9322	3.6419	4.9230	4.6576	4.8412	5.5868	4.8201	3.4836	3.7519	2.1748	2.5445	2.4889	1.1003		1.7690	1.7773
H15	2.6323	2.1019	3.5902	4.1929	4.3358	4.9215	4.7422	2.8304	3.2372	2.1634	2.4763	3.0796	1.1027	1.7690		1.7871
H16	3.2415	2.7761	4.0546	4.1756	4.7072	4.8643	4.4171	2.7654	2.5590	2.1688	3.0833	2.5548	1.1040	1.7773	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.620	N1	C8	H9	112.905
N1	C8	C10	109.030	H2	N1	H3	107.116
H2	N1	C8	110.601	H3	N1	C8	110.387
C4	C8	H9	108.306	C4	C8	C10	110.901
H5	C4	H6	107.955	H5	C4	H7	108.877
H5	C4	C8	109.295	H6	C4	H7	107.904
H6	C4	C8	111.447	H7	C4	C8	111.269
C8	C10	H11	107.472	C8	C10	H12	108.399
C8	C10	C13	113.123	H9	C8	C10	107.092
C10	C13	H14	111.983	C10	C13	H15	110.919
C10	C13	H16	111.272	H11	C10	H12	107.174
H11	C10	C13	110.065	H12	C10	C13	110.389
H14	C13	H15	106.833	H14	C13	H16	107.466
H15	C13	H16	108.157

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

using model chemistry: LSDA/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	-0.451
2	H	0.210
3	H	0.210
4	C	-0.388
5	H	0.153
6	H	0.141
7	H	0.143
8	C	-0.190
9	H	0.139
10	C	-0.272
11	H	0.153
12	H	0.145
13	C	-0.442
14	H	0.157
15	H	0.147
16	H	0.144

	x	y	z	Total
	0.034	0.321	1.148	1.193
CHELPG
AIM
ESP

	x	y	z
x	9.755	-0.032	0.011
y	-0.032	8.591	0.028
z	0.011	0.028	7.715

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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