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	hartrees
Energy at 0K	-213.746249
Energy at 298.15K	-213.758955
Nuclear repulsion energy	194.302658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3605	3419	0.23
2	A	3517	3335	1.80
3	A	3162	2999	33.39
4	A	3150	2988	37.70
5	A	3144	2981	45.74
6	A	3143	2981	27.10
7	A	3111	2951	9.26
8	A	3071	2912	32.20
9	A	3067	2909	31.65
10	A	3066	2908	17.46
11	A	2947	2795	81.17
12	A	1708	1620	42.05
13	A	1544	1464	8.57
14	A	1534	1454	2.82
15	A	1531	1452	5.54
16	A	1524	1445	3.53
17	A	1507	1430	0.72
18	A	1453	1378	5.95
19	A	1438	1364	9.76
20	A	1434	1360	8.94
21	A	1411	1338	13.03
22	A	1355	1285	3.62
23	A	1321	1253	1.65
24	A	1280	1214	0.38
25	A	1218	1155	1.60
26	A	1184	1123	13.24
27	A	1089	1033	1.42
28	A	1052	997	2.73
29	A	1033	980	6.98
30	A	997	945	3.83
31	A	964	915	13.55
32	A	894	848	117.79
33	A	828	785	3.75
34	A	780	740	1.12
35	A	482	457	8.04
36	A	457	434	5.80
37	A	376	356	0.75
38	A	304	288	41.15
39	A	259	245	0.54
40	A	234	222	6.12
41	A	225	213	11.91
42	A	104	99	1.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.564	1.373	-0.237
H2	-0.219	1.932	0.089
H3	1.399	1.838	0.108
C4	1.772	-0.716	-0.010
H5	1.910	-0.753	-1.095
H6	2.646	-0.216	0.424
H7	1.748	-1.739	0.376
C8	0.487	0.027	0.329
H9	0.380	0.038	1.431
C10	-0.730	-0.701	-0.242
H11	-0.610	-0.767	-1.329
H12	-0.728	-1.728	0.145
C13	-2.066	-0.043	0.088
H14	-2.902	-0.648	-0.272
H15	-2.157	0.941	-0.382
H16	-2.192	0.084	1.170

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0155	1.0163	2.4240	2.6586	2.7016	3.3860	1.4624	2.1446	2.4456	2.6746	3.3812	3.0044	4.0130	2.7589	3.3528
H2	1.0155		1.6213	3.3143	3.6251	3.5966	4.1746	2.0454	2.3974	2.7028	3.0739	3.6953	2.7033	3.7399	2.2266	2.9118
H3	1.0163	1.6213		2.5834	2.9018	2.4236	3.6038	2.0396	2.4553	3.3327	3.5903	4.1522	3.9425	4.9830	3.7002	4.1358
C4	2.4240	3.3143	2.5834		1.0943	1.0958	1.0940	1.5229	2.1406	2.5135	2.7234	2.7016	3.8978	4.6825	4.2805	4.2132
H5	2.6586	3.6251	2.9018	1.0943		1.7712	1.7786	2.1590	3.0570	2.7754	2.5305	3.0736	4.2084	4.8832	4.4629	4.7602
H6	2.7016	3.5966	2.4236	1.0958	1.7712		1.7681	2.1749	2.4924	3.4753	3.7385	3.7071	4.7266	5.6083	5.0057	4.9046
H7	3.3860	4.1746	3.6038	1.0940	1.7786	1.7681		2.1708	2.4780	2.7569	3.0678	2.4864	4.1838	4.8203	4.7967	4.4136
C8	1.4624	2.0454	2.0396	1.5229	2.1590	2.1749	2.1708		1.1071	1.5291	2.1409	2.1421	2.5647	3.5076	2.8863	2.8087
H9	2.1446	2.3974	2.4553	2.1406	3.0570	2.4924	2.4780	1.1071		2.1392	3.0407	2.4487	2.7909	3.7609	3.2465	2.5860
C10	2.4456	2.7028	3.3327	2.5135	2.7754	3.4753	2.7569	1.5291	2.1392		1.0965	1.0969	1.5251	2.1727	2.1803	2.1786
H11	2.6746	3.0739	3.5903	2.7234	2.5305	3.7385	3.0678	2.1409	3.0407	1.0965		1.7641	2.1576	2.5275	2.4921	3.0783
H12	3.3812	3.6953	4.1522	2.7016	3.0736	3.7071	2.4864	2.1421	2.4487	1.0969	1.7641		2.1526	2.4636	3.0735	2.5450
C13	3.0044	2.7033	3.9425	3.8978	4.2084	4.7266	4.1838	2.5647	2.7909	1.5251	2.1576	2.1526		1.0940	1.0946	1.0962
H14	4.0130	3.7399	4.9830	4.6825	4.8832	5.6083	4.8203	3.5076	3.7609	2.1727	2.5275	2.4636	1.0940		1.7592	1.7662
H15	2.7589	2.2266	3.7002	4.2805	4.4629	5.0057	4.7967	2.8863	3.2465	2.1803	2.4921	3.0735	1.0946	1.7592		1.7738
H16	3.3528	2.9118	4.1358	4.2132	4.7602	4.9046	4.4136	2.8087	2.5860	2.1786	3.0783	2.5450	1.0962	1.7662	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.559	N1	C8	H9	112.425
N1	C8	C10	109.656	H2	N1	H3	105.877
H2	N1	C8	109.956	H3	N1	C8	109.430
C4	C8	H9	107.917	C4	C8	C10	110.883
H5	C4	H6	107.946	H5	C4	H7	108.730
H5	C4	C8	110.083	H6	C4	H7	107.691
H6	C4	C8	111.252	H7	C4	C8	111.034
C8	C10	H11	108.122	C8	C10	H12	108.194
C8	C10	C13	114.226	H9	C8	C10	107.403
C10	C13	H14	111.042	C10	C13	H15	111.610
C10	C13	H16	111.380	H11	C10	H12	107.076
H11	C10	C13	109.697	H12	C10	C13	109.276
H14	C13	H15	106.987	H14	C13	H16	107.491
H15	C13	H16	108.122

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

using model chemistry: mPW1PW91/6-31G*

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	-0.756
2	H	0.317
3	H	0.313
4	C	-0.516
5	H	0.183
6	H	0.160
7	H	0.168
8	C	-0.012
9	H	0.132
10	C	-0.293
11	H	0.172
12	H	0.157
13	C	-0.536
14	H	0.175
15	H	0.173
16	H	0.164

	x	y	z	Total
	-0.012	0.205	1.286	1.302
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>	149.936
(<r²>)^1/2	12.245

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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