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	hartrees
Energy at 0K	-212.684037
Energy at 298.15K	-212.696655
Nuclear repulsion energy	195.905536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3492	3436	0.09
2	A	3410	3354	1.52
3	A	3053	3003	23.02
4	A	3047	2997	21.68
5	A	3035	2986	24.96
6	A	3031	2982	35.56
7	A	2998	2949	9.20
8	A	2960	2912	28.89
9	A	2957	2909	37.17
10	A	2952	2904	8.13
11	A	2813	2767	87.18
12	A	1634	1607	64.90
13	A	1459	1435	15.94
14	A	1444	1420	3.95
15	A	1441	1417	14.05
16	A	1431	1407	8.17
17	A	1407	1384	3.23
18	A	1383	1360	7.85
19	A	1349	1327	14.64
20	A	1346	1324	32.00
21	A	1329	1308	5.20
22	A	1280	1259	0.05
23	A	1258	1238	0.81
24	A	1217	1197	0.76
25	A	1182	1162	2.02
26	A	1133	1115	9.37
27	A	1075	1058	0.39
28	A	1029	1013	2.75
29	A	987	970	7.44
30	A	952	937	2.91
31	A	934	919	11.72
32	A	824	811	95.07
33	A	808	795	38.59
34	A	750	738	8.71
35	A	472	465	6.71
36	A	456	448	8.84
37	A	369	363	0.88
38	A	314	308	31.78
39	A	256	251	7.29
40	A	233	229	4.42
41	A	213	209	18.38
42	A	119	117	2.67

Atom	x (Å)	y (Å)	z (Å)
N1	0.498	1.356	-0.228
H2	-0.299	1.899	0.117
H3	1.346	1.853	0.059
C4	1.770	-0.667	-0.025
H5	1.889	-0.670	-1.122
H6	2.645	-0.152	0.408
H7	1.783	-1.708	0.334
C8	0.484	0.023	0.338
H9	0.389	0.028	1.452
C10	-0.707	-0.733	-0.210
H11	-0.560	-0.844	-1.300
H12	-0.704	-1.750	0.222
C13	-2.022	-0.049	0.067
H14	-2.880	-0.656	-0.261
H15	-2.091	0.911	-0.471
H16	-2.155	0.152	1.145

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0240	1.0240	2.3983	2.6148	2.6993	3.3698	1.4477	2.1447	2.4112	2.6664	3.3608	2.9001	3.9317	2.6376	3.2204
H2	1.0240		1.6465	3.2990	3.5942	3.5989	4.1701	2.0438	2.3990	2.6830	3.0989	3.6729	2.6013	3.6516	2.1290	2.7483
H3	1.0240	1.6465		2.5564	2.8375	2.4137	3.5979	2.0415	2.4876	3.3122	3.5712	4.1485	3.8679	4.9249	3.6025	4.0409
C4	2.3983	3.2990	2.5564		1.1029	1.1034	1.1014	1.5046	2.1388	2.4846	2.6618	2.7122	3.8432	4.6557	4.1946	4.1765
H5	2.6148	3.5942	2.8375	1.1029		1.7831	1.7913	2.1413	3.0599	2.7518	2.4611	3.1139	4.1341	4.8453	4.3310	4.7075
H6	2.6993	3.5989	2.4137	1.1034	1.7831		1.7801	2.1693	2.4923	3.4568	3.6965	3.7151	4.6801	5.5873	4.9320	4.8650
H7	3.3698	4.1701	3.5979	1.1014	1.7913	1.7801		2.1649	2.4915	2.7288	2.9844	2.4901	4.1596	4.8167	4.7450	4.4296
C8	1.4477	2.0438	2.0415	1.5046	2.1413	2.1693	2.1649		1.1189	1.5126	2.1270	2.1375	2.5212	3.4830	2.8405	2.7619
H9	2.1447	2.3990	2.4876	2.1388	3.0599	2.4923	2.4915	1.1189		2.1310	3.0394	2.4225	2.7819	3.7533	3.2602	2.5651
C10	2.4112	2.6830	3.3122	2.4846	2.7518	3.4568	2.7288	1.5126	2.1310		1.1062	1.1053	1.5078	2.1748	2.1648	2.1708
H11	2.6664	3.0989	3.5712	2.6618	2.4611	3.6965	2.9844	2.1270	3.0394	1.1062		1.7776	2.1537	2.5489	2.4725	3.0843
H12	3.3608	3.6729	4.1485	2.7122	3.1139	3.7151	2.4901	2.1375	2.4225	1.1053	1.7776		2.1575	2.4824	3.0801	2.5634
C13	2.9001	2.6013	3.8679	3.8432	4.1341	4.6801	4.1596	2.5212	2.7819	1.5078	2.1537	2.1575		1.1008	1.1029	1.1046
H14	3.9317	3.6516	4.9249	4.6557	4.8453	5.5873	4.8167	3.4830	3.7533	2.1748	2.5489	2.4824	1.1008		1.7678	1.7760
H15	2.6376	2.1290	3.6025	4.1946	4.3310	4.9320	4.7450	2.8405	3.2602	2.1648	2.4725	3.0801	1.1029	1.7678		1.7867
H16	3.2204	2.7483	4.0409	4.1765	4.7075	4.8650	4.4296	2.7619	2.5651	2.1708	3.0843	2.5634	1.1046	1.7760	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.641	N1	C8	H9	112.738
N1	C8	C10	109.063	H2	N1	H3	107.018
H2	N1	C8	110.390	H3	N1	C8	110.194
C4	C8	H9	108.329	C4	C8	C10	110.871
H5	C4	H6	107.836	H5	C4	H7	108.706
H5	C4	C8	109.446	H6	C4	H7	107.682
H6	C4	C8	111.643	H7	C4	C8	111.414
C8	C10	H11	107.612	C8	C10	H12	108.473
C8	C10	C13	113.173	H9	C8	C10	107.210
C10	C13	H14	112.018	C10	C13	H15	111.088
C10	C13	H16	111.461	H11	C10	H12	106.987
H11	C10	C13	110.012	H12	C10	C13	110.358
H14	C13	H15	106.680	H14	C13	H16	107.278
H15	C13	H16	108.076

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	-0.746
2	H	0.337
3	H	0.331
4	C	-0.702
5	H	0.246
6	H	0.233
7	H	0.238
8	C	-0.163
9	H	0.208
10	C	-0.425
11	H	0.238
12	H	0.229
13	C	-0.752
14	H	0.251
15	H	0.243
16	H	0.236

	x	y	z	Total
	0.071	0.337	1.225	1.273
CHELPG
AIM
ESP

	x	y	z
x	9.573	-0.030	0.007
y	-0.030	8.456	0.020
z	0.007	0.020	7.606

<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)