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	hartrees
Energy at 0K	-212.635342
Energy at 298.15K	-212.647897
Nuclear repulsion energy	195.332986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3477	3438	0.52
2	A	3392	3355	1.41
3	A	3070	3036	15.77
4	A	3064	3030	15.76
5	A	3052	3019	18.94
6	A	3045	3012	27.56
7	A	3010	2977	10.19
8	A	2965	2933	18.73
9	A	2962	2930	37.60
10	A	2958	2925	10.74
11	A	2804	2773	88.39
12	A	1553	1536	41.71
13	A	1411	1396	7.87
14	A	1399	1384	4.24
15	A	1394	1379	11.00
16	A	1385	1370	3.05
17	A	1371	1356	6.69
18	A	1362	1347	3.62
19	A	1325	1311	24.80
20	A	1318	1304	15.86
21	A	1298	1283	2.17
22	A	1254	1241	0.37
23	A	1230	1217	0.76
24	A	1198	1185	1.02
25	A	1174	1161	1.91
26	A	1119	1106	7.77
27	A	1074	1063	0.14
28	A	1027	1016	1.67
29	A	972	961	6.51
30	A	937	927	2.28
31	A	924	914	12.61
32	A	821	812	104.69
33	A	808	800	7.50
34	A	743	735	3.70
35	A	468	462	5.89
36	A	451	446	7.00
37	A	361	357	2.79
38	A	294	290	22.96
39	A	255	252	5.80
40	A	233	230	7.24
41	A	222	219	13.04
42	A	108	107	3.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.507	1.357	-0.235
H2	-0.309	1.891	0.097
H3	1.333	1.867	0.108
C4	1.773	-0.672	-0.020
H5	1.897	-0.681	-1.125
H6	2.652	-0.151	0.416
H7	1.782	-1.718	0.349
C8	0.484	0.026	0.335
H9	0.381	0.021	1.458
C10	-0.709	-0.727	-0.221
H11	-0.565	-0.817	-1.322
H12	-0.699	-1.758	0.196
C13	-2.027	-0.052	0.075
H14	-2.890	-0.641	-0.296
H15	-2.084	0.943	-0.415
H16	-2.171	0.096	1.168

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0303	1.0301	2.4011	2.6217	2.7014	3.3793	1.4484	2.1606	2.4121	2.6559	3.3684	2.9160	3.9413	2.6296	3.2753
H2	1.0303		1.6425	3.3041	3.6015	3.6106	4.1783	2.0410	2.4138	2.6670	3.0680	3.6717	2.5942	3.6371	2.0762	2.7990
H3	1.0301	1.6425		2.5798	2.8855	2.4298	3.6206	2.0401	2.4772	3.3171	3.5847	4.1571	3.8700	4.9284	3.5782	4.0664
C4	2.4011	3.3041	2.5798		1.1110	1.1109	1.1092	1.5079	2.1453	2.4903	2.6792	2.7092	3.8514	4.6710	4.2001	4.1899
H5	2.6217	3.6015	2.8855	1.1110		1.7954	1.8055	2.1503	3.0752	2.7581	2.4729	3.1056	4.1509	4.8578	4.3572	4.7332
H6	2.7014	3.6106	2.4298	1.1109	1.7954		1.7937	2.1762	2.5042	3.4683	3.7158	3.7233	4.6923	5.6086	4.9309	4.8871
H7	3.3793	4.1783	3.6206	1.1092	1.8055	1.7937		2.1733	2.4927	2.7401	3.0176	2.4859	4.1659	4.8371	4.7548	4.4253
C8	1.4484	2.0410	2.0401	1.5079	2.1503	2.1762	2.1733		1.1276	1.5158	2.1342	2.1455	2.5260	3.4968	2.8285	2.7835
H9	2.1606	2.4138	2.4772	2.1453	3.0752	2.5042	2.4927	1.1276		2.1361	3.0531	2.4341	2.7779	3.7702	3.2305	2.5694
C10	2.4121	2.6670	3.3171	2.4903	2.7581	3.4683	2.7401	1.5158	2.1361		1.1142	1.1128	1.5100	2.1841	2.1721	2.1778
H11	2.6559	3.0680	3.5847	2.6792	2.4729	3.7158	3.0176	2.1342	3.0531	1.1142		1.7909	2.1621	2.5474	2.4960	3.1005
H12	3.3684	3.6717	4.1571	2.7092	3.1056	3.7233	2.4859	2.1455	2.4341	1.1128	1.7909		2.1652	2.5077	3.0969	2.5593
C13	2.9160	2.5942	3.8700	3.8514	4.1509	4.6923	4.1659	2.5260	2.7779	1.5100	2.1621	2.1652		1.1086	1.1115	1.1123
H14	3.9413	3.6371	4.9284	4.6710	4.8578	5.6086	4.8371	3.4968	3.7702	2.1841	2.5474	2.5077	1.1086		1.7819	1.7904
H15	2.6296	2.0762	3.5782	4.2001	4.3572	4.9309	4.7548	2.8285	3.2305	2.1721	2.4960	3.0969	1.1115	1.7819		1.7978
H16	3.2753	2.7990	4.0664	4.1899	4.7332	4.8871	4.4253	2.7835	2.5694	2.1778	3.1005	2.5593	1.1123	1.7904	1.7978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.606	N1	C8	H9	113.432
N1	C8	C10	108.908	H2	N1	H3	105.718
H2	N1	C8	109.703	H3	N1	C8	109.644
C4	C8	H9	108.109	C4	C8	C10	110.895
H5	C4	H6	107.804	H5	C4	H7	108.823
H5	C4	C8	109.451	H6	C4	H7	107.786
H6	C4	C8	111.499	H7	C4	C8	111.371
C8	C10	H11	107.499	C8	C10	H12	108.444
C8	C10	C13	113.195	H9	C8	C10	106.902
C10	C13	H14	112.133	C10	C13	H15	110.992
C10	C13	H16	111.399	H11	C10	H12	107.063
H11	C10	C13	110.047	H12	C10	C13	110.367
H14	C13	H15	106.760	H14	C13	H16	107.440
H15	C13	H16	107.879

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

using model chemistry: LSDA/cc-pVDZ

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	-0.168
2	H	0.095
3	H	0.100
4	C	-0.104
5	H	0.064
6	H	0.052
7	H	0.057
8	C	-0.153
9	H	0.015
10	C	-0.076
11	H	0.049
12	H	0.043
13	C	-0.165
14	H	0.066
15	H	0.066
16	H	0.059

	x	y	z	Total
	-0.005	0.384	1.057	1.124
CHELPG
AIM
ESP

	x	y	z
x	9.491	-0.020	0.021
y	-0.020	8.364	0.046
z	0.021	0.046	7.442

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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