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	hartrees
Energy at 0K	-213.522519
Energy at 298.15K	-213.535007
Nuclear repulsion energy	192.752168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3510	3470	0.21
2	A	3419	3380	2.33
3	A	3062	3027	29.61
4	A	3051	3016	36.16
5	A	3045	3010	25.89
6	A	3043	3009	44.49
7	A	3010	2976	9.10
8	A	2972	2938	34.41
9	A	2968	2934	43.41
10	A	2965	2931	16.85
11	A	2844	2811	84.40
12	A	1612	1594	49.64
13	A	1464	1447	11.39
14	A	1454	1437	5.01
15	A	1452	1436	6.85
16	A	1445	1429	6.06
17	A	1427	1411	1.22
18	A	1369	1353	8.01
19	A	1361	1345	10.29
20	A	1356	1341	8.04
21	A	1331	1315	18.66
22	A	1285	1271	2.98
23	A	1256	1242	2.55
24	A	1216	1202	0.50
25	A	1156	1143	3.40
26	A	1122	1109	6.57
27	A	1040	1028	1.37
28	A	1002	991	5.61
29	A	986	974	4.12
30	A	950	939	3.53
31	A	918	907	7.73
32	A	822	813	106.29
33	A	790	781	16.51
34	A	745	736	6.00
35	A	468	463	8.42
36	A	441	436	5.71
37	A	365	361	1.47
38	A	284	280	38.21
39	A	248	245	0.11
40	A	222	219	8.09
41	A	217	214	5.60
42	A	105	104	1.33

Atom	x (Å)	y (Å)	z (Å)
N1	0.579	1.386	-0.234
H2	-0.222	1.953	0.059
H3	1.417	1.859	0.118
C4	1.783	-0.728	-0.006
H5	1.926	-0.775	-1.099
H6	2.663	-0.225	0.432
H7	1.754	-1.756	0.392
C8	0.490	0.024	0.327
H9	0.374	0.033	1.438
C10	-0.739	-0.697	-0.255
H11	-0.621	-0.746	-1.353
H12	-0.731	-1.738	0.119
C13	-2.083	-0.044	0.096
H14	-2.927	-0.648	-0.276
H15	-2.183	0.958	-0.356
H16	-2.206	0.059	1.189

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0244	1.0249	2.4429	2.6888	2.7169	3.4118	1.4757	2.1602	2.4651	2.6900	3.4060	3.0394	4.0531	2.7978	3.3976
H2	1.0244		1.6425	3.3481	3.6600	3.6341	4.2153	2.0737	2.4375	2.7186	3.0724	3.7268	2.7301	3.7676	2.2382	2.9669
H3	1.0249	1.6425		2.6155	2.9458	2.4484	3.6408	2.0667	2.4823	3.3649	3.6199	4.1899	3.9837	5.0307	3.7413	4.1850
C4	2.4429	3.3481	2.6155		1.1034	1.1043	1.1027	1.5324	2.1560	2.5345	2.7555	2.7128	3.9270	4.7182	4.3236	4.2381
H5	2.6888	3.6600	2.9458	1.1034		1.7858	1.7928	2.1759	3.0817	2.7968	2.5594	3.0781	4.2464	4.9236	4.5210	4.7966
H6	2.7169	3.6341	2.4484	1.1043	1.7858		1.7814	2.1903	2.5139	3.5030	3.7739	3.7300	4.7614	5.6507	5.0505	4.9364
H7	3.4118	4.2153	3.6408	1.1027	1.7928	1.7814		2.1837	2.4897	2.7842	3.1146	2.5000	4.2112	4.8558	4.8394	4.4283
C8	1.4757	2.0737	2.0667	1.5324	2.1759	2.1903	2.1837		1.1166	1.5390	2.1563	2.1539	2.5837	3.5338	2.9126	2.8307
H9	2.1602	2.4375	2.4823	2.1560	3.0817	2.5139	2.4897	1.1166		2.1535	3.0638	2.4697	2.8004	3.7814	3.2575	2.5924
C10	2.4651	2.7186	3.3649	2.5345	2.7968	3.5030	2.7842	1.5390	2.1535		1.1061	1.1059	1.5346	2.1883	2.1989	2.1931
H11	2.6900	3.0724	3.6199	2.7555	2.5594	3.7739	3.1146	2.1563	3.0638	1.1061		1.7789	2.1752	2.5471	2.5180	3.1028
H12	3.4060	3.7268	4.1899	2.7128	3.0781	3.7300	2.5000	2.1539	2.4697	1.1059	1.7789		2.1671	2.4828	3.0985	2.5593
C13	3.0394	2.7301	3.9837	3.9270	4.2464	4.7614	4.2112	2.5837	2.8004	1.5346	2.1752	2.1671		1.1026	1.1037	1.1050
H14	4.0531	3.7676	5.0307	4.7182	4.9236	5.6507	4.8558	3.5338	3.7814	2.1883	2.5471	2.4828	1.1026		1.7713	1.7798
H15	2.7978	2.2382	3.7413	4.3236	4.5210	5.0505	4.8394	2.9126	3.2575	2.1989	2.5180	3.0985	1.1037	1.7713		1.7876
H16	3.3976	2.9669	4.1850	4.2381	4.7966	4.9364	4.4283	2.8307	2.5924	2.1931	3.1028	2.5593	1.1050	1.7798	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.592	N1	C8	H9	112.136
N1	C8	C10	109.689	H2	N1	H3	106.545
H2	N1	C8	110.789	H3	N1	C8	110.176
C4	C8	H9	107.923	C4	C8	C10	111.213
H5	C4	H6	107.976	H5	C4	H7	108.713
H5	C4	C8	110.223	H6	C4	H7	107.637
H6	C4	C8	111.305	H7	C4	C8	110.881
C8	C10	H11	108.096	C8	C10	H12	107.924
C8	C10	C13	114.406	H9	C8	C10	107.297
C10	C13	H14	111.090	C10	C13	H15	111.871
C10	C13	H16	111.328	H11	C10	H12	107.061
H11	C10	C13	109.855	H12	C10	C13	109.232
H14	C13	H15	106.804	H14	C13	H16	107.453
H15	C13	H16	108.068

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

using model chemistry: PBEPBE/6-31+G**

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	-0.583
2	H	0.283
3	H	0.282
4	C	-0.695
5	H	0.184
6	H	0.157
7	H	0.167
8	C	0.069
9	H	0.140
10	C	-0.152
11	H	0.176
12	H	0.159
13	C	-0.695
14	H	0.173
15	H	0.166
16	H	0.169

	x	y	z	Total
	-0.072	0.083	1.271	1.276
CHELPG
AIM
ESP

	x	y	z
x	10.064	-0.060	-0.036
y	-0.060	8.990	-0.045
z	-0.036	-0.045	8.388

<r²>	153.016
(<r²>)^1/2	12.370

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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