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	hartrees
Energy at 0K	-37.951302
Energy at 298.15K	-37.964225
Nuclear repulsion energy	112.621451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3854	3517	0.04
2	A	3733	3406	0.87
3	A	3242	2959	102.52
4	A	3228	2946	79.58
5	A	3220	2938	107.24
6	A	3218	2936	36.31
7	A	3197	2917	2.88
8	A	3151	2875	31.24
9	A	3137	2862	45.48
10	A	3132	2858	64.28
11	A	3067	2798	93.80
12	A	1842	1681	62.14
13	A	1649	1505	8.39
14	A	1638	1494	6.89
15	A	1637	1494	2.65
16	A	1632	1489	4.33
17	A	1623	1481	0.49
18	A	1552	1416	3.37
19	A	1550	1414	14.36
20	A	1545	1410	3.71
21	A	1513	1381	28.37
22	A	1466	1338	3.89
23	A	1408	1285	1.75
24	A	1350	1232	3.66
25	A	1299	1185	4.75
26	A	1267	1156	9.44
27	A	1145	1045	7.94
28	A	1112	1015	5.11
29	A	1090	995	2.47
30	A	1074	980	4.34
31	A	1002	914	5.94
32	A	890	812	12.48
33	A	831	759	0.22
34	A	745	680	216.28
35	A	510	466	12.41
36	A	481	439	6.55
37	A	398	363	0.72
38	A	278	254	23.05
39	A	273	249	0.01
40	A	239	218	0.31
41	A	211	193	36.99
42	A	111	101	2.38

Atom	x (Å)	y (Å)	z (Å)
N1	0.583	1.387	-0.212
H2	-0.190	1.986	-0.009
H3	1.457	1.843	-0.045
C4	1.789	-0.732	-0.002
H5	1.929	-0.780	-1.078
H6	2.652	-0.230	0.430
H7	1.763	-1.745	0.391
C8	0.488	0.018	0.332
H9	0.376	0.034	1.422
C10	-0.740	-0.707	-0.259
H11	-0.624	-0.751	-1.339
H12	-0.739	-1.731	0.110
C13	-2.092	-0.052	0.091
H14	-2.917	-0.659	-0.273
H15	-2.192	0.931	-0.362
H16	-2.211	0.056	1.168

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		0.9989	0.9998	2.4477	2.6944	2.7040	3.4012	1.4764	2.1320	2.4771	2.7016	3.4025	3.0523	4.0546	2.8161	3.3885
H2	0.9989		1.6537	3.3625	3.6452	3.6311	4.2303	2.1092	2.4858	2.7597	3.0744	3.7597	2.7892	3.8082	2.2904	3.0319
H3	0.9998	1.6537		2.5970	2.8585	2.4400	3.6274	2.1002	2.5680	3.3721	3.5684	4.1978	4.0252	5.0441	3.7745	4.2565
C4	2.4477	3.3625	2.5970		1.0861	1.0886	1.0868	1.5385	2.1474	2.5414	2.7579	2.7199	3.9406	4.7138	4.3291	4.2413
H5	2.6944	3.6452	2.8585	1.0861		1.7612	1.7659	2.1685	3.0537	2.7925	2.5661	3.0714	4.2500	4.9137	4.5190	4.7837
H6	2.7040	3.6311	2.4400	1.0886	1.7612		1.7570	2.1806	2.4968	3.4937	3.7595	3.7220	4.7594	5.6296	5.0441	4.9271
H7	3.4012	4.2303	3.6274	1.0868	1.7659	1.7570		2.1766	2.4797	2.7861	3.1107	2.5171	4.2206	4.8495	4.8340	4.4315
C8	1.4764	2.1092	2.1002	1.5385	2.1685	2.1806	2.1766		1.0957	1.5432	2.1495	2.1483	2.5919	3.5238	2.9150	2.8257
H9	2.1320	2.4858	2.5680	2.1474	3.0537	2.4968	2.4797	1.0957		2.1488	3.0393	2.4654	2.8050	3.7675	3.2531	2.5995
C10	2.4771	2.7597	3.3721	2.5414	2.7925	3.4937	2.7861	1.5432	2.1488		1.0872	1.0892	1.5424	2.1778	2.1912	2.1869
H11	2.7016	3.0744	3.5684	2.7579	2.5661	3.7595	3.1107	2.1495	3.0393	1.0872		1.7534	2.1653	2.5305	2.4986	3.0750
H12	3.4025	3.7597	4.1978	2.7199	3.0714	3.7220	2.5171	2.1483	2.4654	1.0892	1.7534		2.1568	2.4578	3.0697	2.5460
C13	3.0523	2.7892	4.0252	3.9406	4.2500	4.7594	4.2206	2.5919	2.8050	1.5424	2.1653	2.1568		1.0871	1.0869	1.0890
H14	4.0546	3.8082	5.0441	4.7138	4.9137	5.6296	4.8495	3.5238	3.7675	2.1778	2.5305	2.4578	1.0871		1.7498	1.7565
H15	2.8161	2.2904	3.7745	4.3291	4.5190	5.0441	4.8340	2.9150	3.2531	2.1912	2.4986	3.0697	1.0869	1.7498		1.7626
H16	3.3885	3.0319	4.2565	4.2413	4.7837	4.9271	4.4315	2.8257	2.5995	2.1869	3.0750	2.5460	1.0890	1.7565	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.540	N1	C8	H9	111.111
N1	C8	C10	110.215	H2	N1	H3	111.671
H2	N1	C8	115.537	H3	N1	C8	114.662
C4	C8	H9	108.033	C4	C8	C10	111.108
H5	C4	H6	108.164	H5	C4	H7	108.723
H5	C4	C8	110.242	H6	C4	H7	107.733
H6	C4	C8	111.050	H7	C4	C8	110.834
C8	C10	H11	108.353	C8	C10	H12	108.144
C8	C10	C13	114.276	H9	C8	C10	107.824
C10	C13	H14	110.634	C10	C13	H15	111.723
C10	C13	H16	111.253	H11	C10	H12	107.338
H11	C10	C13	109.641	H12	C10	C13	108.859
H14	C13	H15	107.196	H14	C13	H16	107.648
H15	C13	H16	108.203

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

using model chemistry: HF/CEP-121G

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	-0.749
2	H	0.286
3	H	0.284
4	C	-0.503
5	H	0.156
6	H	0.136
7	H	0.140
8	C	0.170
9	H	0.094
10	C	-0.187
11	H	0.130
12	H	0.114
13	C	-0.498
14	H	0.149
15	H	0.144
16	H	0.136

	x	y	z	Total
	0.051	0.148	1.223	1.233
CHELPG
AIM
ESP

	x	y	z
x	8.397	0.002	0.010
y	0.002	7.575	-0.073
z	0.010	-0.073	6.919

<r²>	129.234
(<r²>)^1/2	11.368

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

using model chemistry: HF/CEP-121G

States and conformations

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