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	hartrees
Energy at 0K	-38.044690
Energy at 298.15K	-38.057700
Nuclear repulsion energy	112.950569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3799	3432	0.30
2	A	3722	3362	0.92
3	A	3259	2944	104.35
4	A	3248	2934	71.39
5	A	3239	2926	90.88
6	A	3236	2923	51.32
7	A	3217	2906	5.27
8	A	3183	2876	27.57
9	A	3173	2866	57.16
10	A	3171	2865	47.49
11	A	3102	2802	87.83
12	A	1844	1666	55.18
13	A	1642	1483	6.02
14	A	1630	1473	4.57
15	A	1630	1472	1.92
16	A	1623	1466	1.96
17	A	1613	1457	0.12
18	A	1570	1418	3.48
19	A	1547	1397	5.84
20	A	1539	1390	6.95
21	A	1508	1362	15.97
22	A	1453	1312	6.44
23	A	1407	1271	1.77
24	A	1359	1228	0.79
25	A	1288	1163	2.41
26	A	1265	1143	23.06
27	A	1137	1027	4.00
28	A	1096	990	3.33
29	A	1090	985	3.74
30	A	1056	954	5.16
31	A	999	902	20.37
32	A	975	880	113.18
33	A	866	783	3.89
34	A	822	742	0.39
35	A	507	458	7.18
36	A	478	432	5.99
37	A	397	358	0.53
38	A	314	284	41.55
39	A	275	248	0.45
40	A	244	220	0.53
41	A	236	213	19.91
42	A	114	103	1.61

Atom	x (Å)	y (Å)	z (Å)
N1	0.578	1.380	-0.257
H2	-0.189	1.949	0.049
H3	1.413	1.836	0.063
C4	1.784	-0.726	-0.001
H5	1.925	-0.796	-1.076
H6	2.650	-0.217	0.420
H7	1.760	-1.731	0.412
C8	0.489	0.030	0.322
H9	0.384	0.069	1.412
C10	-0.734	-0.709	-0.245
H11	-0.624	-0.784	-1.325
H12	-0.730	-1.724	0.150
C13	-2.084	-0.053	0.089
H14	-2.907	-0.673	-0.258
H15	-2.191	0.918	-0.389
H16	-2.204	0.083	1.163

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0030	1.0040	2.4399	2.6873	2.7020	3.3946	1.4711	2.1313	2.4663	2.6960	3.3929	3.0424	4.0446	2.8098	3.3817
H2	1.0030		1.6063	3.3241	3.6433	3.5903	4.1804	2.0534	2.3922	2.7288	3.0900	3.7142	2.7564	3.7888	2.2935	2.9634
H3	1.0040	1.6063		2.5894	2.9136	2.4233	3.6012	2.0449	2.4502	3.3436	3.5975	4.1566	3.9744	5.0061	3.7461	4.1673
C4	2.4399	3.3241	2.5894		1.0869	1.0891	1.0874	1.5335	2.1419	2.5294	2.7482	2.7093	3.9267	4.6982	4.3183	4.2321
H5	2.6873	3.6433	2.9136	1.0869		1.7601	1.7657	2.1681	3.0522	2.7875	2.5613	3.0688	4.2407	4.9029	4.5112	4.7790
H6	2.7020	3.5903	2.4233	1.0891	1.7601		1.7566	2.1770	2.4904	3.4833	3.7527	3.7110	4.7482	5.6168	5.0371	4.9197
H7	3.3946	4.1804	3.6012	1.0874	1.7657	1.7566		2.1738	2.4764	2.7741	3.0977	2.5040	4.2066	4.8321	4.8234	4.4234
C8	1.4711	2.0534	2.0449	1.5335	2.1681	2.1770	2.1738		1.0958	1.5373	2.1483	2.1437	2.5850	3.5165	2.9112	2.8220
H9	2.1313	2.3922	2.4502	2.1419	3.0522	2.4904	2.4764	1.0958		2.1445	3.0388	2.4595	2.8027	3.7641	3.2547	2.5999
C10	2.4663	2.7288	3.3436	2.5294	2.7875	3.4833	2.7741	1.5373	2.1445		1.0883	1.0895	1.5375	2.1736	2.1883	2.1840
H11	2.6960	3.0900	3.5975	2.7482	2.5613	3.7527	3.0977	2.1483	3.0388	1.0883		1.7519	2.1600	2.5229	2.4957	3.0722
H12	3.3929	3.7142	4.1566	2.7093	3.0688	3.7110	2.5040	2.1437	2.4595	1.0895	1.7519		2.1516	2.4515	3.0664	2.5424
C13	3.0424	2.7564	3.9744	3.9267	4.2407	4.7482	4.2066	2.5850	2.8027	1.5375	2.1600	2.1516		1.0874	1.0871	1.0893
H14	4.0446	3.7888	5.0061	4.6982	4.9029	5.6168	4.8321	3.5165	3.7641	2.1736	2.5229	2.4515	1.0874		1.7496	1.7560
H15	2.8098	2.2935	3.7461	4.3183	4.5112	5.0371	4.8234	2.9112	3.2547	2.1883	2.4957	3.0664	1.0871	1.7496		1.7623
H16	3.3817	2.9634	4.1673	4.2321	4.7790	4.9197	4.4234	2.8220	2.5999	2.1840	3.0722	2.5424	1.0893	1.7560	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.575	N1	C8	H9	111.419
N1	C8	C10	110.105	H2	N1	H3	106.327
H2	N1	C8	110.764	H3	N1	C8	109.976
C4	C8	H9	107.939	C4	C8	C10	110.912
H5	C4	H6	107.976	H5	C4	H7	108.606
H5	C4	C8	110.505	H6	C4	H7	107.625
H6	C4	C8	111.083	H7	C4	C8	110.931
C8	C10	H11	108.599	C8	C10	H12	108.177
C8	C10	C13	114.422	H9	C8	C10	107.881
C10	C13	H14	110.631	C10	C13	H15	111.823
C10	C13	H16	111.348	H11	C10	H12	107.113
H11	C10	C13	109.503	H12	C10	C13	108.777
H14	C13	H15	107.142	H14	C13	H16	107.559
H15	C13	H16	108.140

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	-0.805
2	H	0.327
3	H	0.323
4	C	-0.551
5	H	0.168
6	H	0.157
7	H	0.158
8	C	0.130
9	H	0.121
10	C	-0.259
11	H	0.151
12	H	0.142
13	C	-0.544
14	H	0.173
15	H	0.159
16	H	0.150

	x	y	z	Total
	-0.008	0.121	1.393	1.398
CHELPG
AIM
ESP

	x	y	z
x	8.574	-0.016	0.021
y	-0.016	7.722	-0.038
z	0.021	-0.038	7.038

<r²>	128.436
(<r²>)^1/2	11.333

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)