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	hartrees
Energy at 0K	-213.736443
Energy at 298.15K	-213.749216
HF Energy	-213.736443
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3429	0.24
2	A	3528	3346	1.75
3	A	3159	2996	35.55
4	A	3148	2986	39.66
5	A	3141	2980	30.78
6	A	3138	2976	49.08
7	A	3110	2950	8.79
8	A	3069	2911	34.78
9	A	3065	2907	16.52
10	A	3061	2904	32.41
11	A	2952	2800	80.62
12	A	1710	1622	44.74
13	A	1552	1472	7.67
14	A	1540	1460	7.66
15	A	1538	1459	1.92
16	A	1526	1447	3.03
17	A	1512	1434	0.93
18	A	1461	1386	5.41
19	A	1446	1371	10.71
20	A	1440	1366	8.19
21	A	1411	1339	13.77
22	A	1362	1292	3.40
23	A	1326	1258	1.64
24	A	1285	1219	0.52
25	A	1222	1159	1.57
26	A	1189	1127	12.70
27	A	1087	1031	1.63
28	A	1052	997	2.96
29	A	1035	982	6.64
30	A	1008	956	3.96
31	A	964	914	13.47
32	A	898	852	116.95
33	A	832	789	5.76
34	A	784	744	1.03
35	A	489	463	7.75
36	A	462	439	5.73
37	A	384	364	0.57
38	A	303	287	33.80
39	A	262	249	4.21
40	A	243	230	5.70
41	A	233	221	15.91
42	A	111	105	2.63

Atom	x (Å)	y (Å)	z (Å)
N1	0.574	1.379	-0.238
H2	-0.199	1.946	0.100
H3	1.418	1.834	0.104
C4	1.773	-0.724	-0.010
H5	1.909	-0.764	-1.096
H6	2.650	-0.227	0.423
H7	1.744	-1.747	0.380
C8	0.488	0.027	0.327
H9	0.383	0.045	1.429
C10	-0.736	-0.702	-0.240
H11	-0.617	-0.778	-1.328
H12	-0.738	-1.725	0.157
C13	-2.074	-0.038	0.087
H14	-2.912	-0.656	-0.251
H15	-2.172	0.934	-0.408
H16	-2.188	0.113	1.168

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0166	1.0175	2.4315	2.6671	2.7063	3.3939	1.4679	2.1435	2.4590	2.6944	3.3933	3.0208	4.0363	2.7868	3.3479
H2	1.0166		1.6206	3.3215	3.6364	3.5977	4.1821	2.0510	2.3917	2.7232	3.1039	3.7112	2.7297	3.7751	2.2743	2.9081
H3	1.0175	1.6206		2.5854	2.9042	2.4228	3.6065	2.0449	2.4557	3.3450	3.6074	4.1619	3.9619	5.0069	3.7356	4.1349
C4	2.4315	3.3215	2.5854		1.0952	1.0966	1.0950	1.5268	2.1440	2.5202	2.7303	2.7092	3.9094	4.6918	4.2979	4.2171
H5	2.6671	3.6364	2.9042	1.0952		1.7735	1.7807	2.1619	3.0598	2.7813	2.5371	3.0828	4.2185	4.8957	4.4738	4.7631
H6	2.7063	3.5977	2.4228	1.0966	1.7735		1.7698	2.1790	2.4949	3.4827	3.7473	3.7140	4.7394	5.6184	5.0284	4.9067
H7	3.3939	4.1821	3.6065	1.0950	1.7807	1.7698		2.1740	2.4825	2.7614	3.0706	2.4920	4.1928	4.8228	4.8101	4.4204
C8	1.4679	2.0510	2.0449	1.5268	2.1619	2.1790	2.1740		1.1068	1.5332	2.1468	2.1453	2.5736	3.5151	2.9043	2.8061
H9	2.1435	2.3917	2.4557	2.1440	3.0598	2.4949	2.4825	1.1068		2.1437	3.0460	2.4511	2.8004	3.7638	3.2693	2.5850
C10	2.4590	2.7232	3.3450	2.5202	2.7813	3.4827	2.7614	1.5332	2.1437		1.0971	1.0977	1.5291	2.1760	2.1831	2.1808
H11	2.6944	3.1039	3.6074	2.7303	2.5371	3.7473	3.0706	2.1468	3.0460	1.0971		1.7656	2.1619	2.5377	2.4892	3.0811
H12	3.3933	3.7112	4.1619	2.7092	3.0828	3.7140	2.4920	2.1453	2.4511	1.0977	1.7656		2.1532	2.4563	3.0735	2.5505
C13	3.0208	2.7297	3.9619	3.9094	4.2185	4.7394	4.1928	2.5736	2.8004	1.5291	2.1619	2.1532		1.0947	1.0951	1.0971
H14	4.0363	3.7751	5.0069	4.6918	4.8957	5.6184	4.8228	3.5151	3.7638	2.1760	2.5377	2.4563	1.0947		1.7608	1.7688
H15	2.7868	2.2743	3.7356	4.2979	4.4738	5.0284	4.8101	2.9043	3.2693	2.1831	2.4892	3.0735	1.0951	1.7608		1.7765
H16	3.3479	2.9081	4.1349	4.2171	4.7631	4.9067	4.4204	2.8061	2.5850	2.1808	3.0811	2.5505	1.0971	1.7688	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.556	N1	C8	H9	111.954
N1	C8	C10	110.024	H2	N1	H3	105.634
H2	N1	C8	109.951	H3	N1	C8	109.391
C4	C8	H9	107.929	C4	C8	C10	110.892
H5	C4	H6	108.034	H5	C4	H7	108.788
H5	C4	C8	109.989	H6	C4	H7	107.712
H6	C4	C8	111.267	H7	C4	C8	110.953
C8	C10	H11	108.262	C8	C10	H12	108.111
C8	C10	C13	114.369	H9	C8	C10	107.482
C10	C13	H14	110.982	C10	C13	H15	111.520
C10	C13	H16	111.218	H11	C10	H12	107.117
H11	C10	C13	109.721	H12	C10	C13	109.008
H14	C13	H15	107.049	H14	C13	H16	107.617
H15	C13	H16	108.266

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

using model chemistry: wB97X-D/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	-0.754
2	H	0.312
3	H	0.309
4	C	-0.496
5	H	0.175
6	H	0.153
7	H	0.160
8	C	0.010
9	H	0.120
10	C	-0.275
11	H	0.163
12	H	0.146
13	C	-0.513
14	H	0.169
15	H	0.165
16	H	0.156

	x	y	z	Total
	0.008	0.192	1.300	1.314
CHELPG
AIM
ESP

	x	y	z
x	8.317	0.028	0.031
y	0.028	7.489	-0.031
z	0.031	-0.031	6.607

<r²>	150.266
(<r²>)^1/2	12.258

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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