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	hartrees
Energy at 0K	-212.360963
Energy at 298.15K	-212.374033
Nuclear repulsion energy	194.563492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3817	3452	0.23
2	A	3747	3389	1.08
3	A	3249	2938	98.47
4	A	3239	2929	63.66
5	A	3230	2921	86.89
6	A	3227	2918	43.14
7	A	3206	2899	7.03
8	A	3179	2875	25.19
9	A	3172	2868	57.19
10	A	3169	2866	37.47
11	A	3089	2793	84.73
12	A	1862	1684	54.39
13	A	1645	1488	7.49
14	A	1634	1478	3.40
15	A	1633	1477	4.22
16	A	1627	1471	2.82
17	A	1614	1459	0.26
18	A	1571	1421	4.73
19	A	1548	1400	8.23
20	A	1543	1396	7.64
21	A	1519	1374	12.51
22	A	1462	1323	4.12
23	A	1418	1283	1.68
24	A	1370	1239	0.85
25	A	1295	1171	2.20
26	A	1271	1150	20.67
27	A	1143	1034	4.44
28	A	1102	996	3.06
29	A	1097	992	3.72
30	A	1065	963	4.58
31	A	1004	908	15.93
32	A	972	879	121.17
33	A	872	789	4.82
34	A	828	749	0.27
35	A	514	465	7.47
36	A	485	439	5.51
37	A	403	365	0.25
38	A	317	287	37.43
39	A	280	254	0.70
40	A	251	227	1.02
41	A	240	217	22.98
42	A	115	104	2.00

Atom	x (Å)	y (Å)	z (Å)
N1	0.578	1.375	-0.231
H2	-0.181	1.944	0.079
H3	1.415	1.823	0.079
C4	1.770	-0.726	-0.007
H5	1.913	-0.776	-1.081
H6	2.637	-0.231	0.421
H7	1.744	-1.737	0.385
C8	0.486	0.027	0.325
H9	0.383	0.050	1.415
C10	-0.735	-0.695	-0.245
H11	-0.624	-0.761	-1.324
H12	-0.738	-1.714	0.136
C13	-2.074	-0.039	0.090
H14	-2.901	-0.647	-0.262
H15	-2.175	0.935	-0.377
H16	-2.198	0.088	1.163

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		0.9982	0.9992	2.4251	2.6702	2.6917	3.3795	1.4605	2.1216	2.4513	2.6831	3.3773	3.0221	4.0232	2.7914	3.3619
H2	0.9982		1.6014	3.3074	3.6233	3.5766	4.1649	2.0441	2.3850	2.7159	3.0789	3.7002	2.7408	3.7710	2.2802	2.9468
H3	0.9992	1.6014		2.5742	2.8890	2.4142	3.5878	2.0364	2.4480	3.3272	3.5779	4.1411	3.9548	4.9841	3.7263	4.1520
C4	2.4251	3.3074	2.5742		1.0847	1.0868	1.0851	1.5246	2.1321	2.5163	2.7318	2.6994	3.9056	4.6778	4.2957	4.2156
H5	2.6702	3.6233	2.8890	1.0847		1.7549	1.7613	2.1584	3.0417	2.7781	2.5481	3.0642	4.2201	4.8842	4.4869	4.7623
H6	2.6917	3.5766	2.4142	1.0868	1.7549		1.7513	2.1686	2.4795	3.4690	3.7364	3.6980	4.7267	5.5954	5.0154	4.9021
H7	3.3795	4.1649	3.5878	1.0851	1.7613	1.7513		2.1674	2.4708	2.7619	3.0786	2.4947	4.1887	4.8144	4.8038	4.4127
C8	1.4605	2.0441	2.0364	1.5246	2.1584	2.1686	2.1674		1.0944	1.5296	2.1385	2.1372	2.5718	3.5029	2.8980	2.8124
H9	2.1216	2.3850	2.4480	2.1321	3.0417	2.4795	2.4708	1.0944		2.1354	3.0280	2.4501	2.7923	3.7521	3.2457	2.5932
C10	2.4513	2.7159	3.3272	2.5163	2.7781	3.4690	2.7619	1.5296	2.1354		1.0864	1.0875	1.5281	2.1659	2.1789	2.1760
H11	2.6831	3.0789	3.5779	2.7318	2.5481	3.7364	3.0786	2.1385	3.0280	1.0864		1.7468	2.1503	2.5146	2.4858	3.0629
H12	3.3773	3.7002	4.1411	2.6994	3.0642	3.6980	2.4947	2.1372	2.4501	1.0875	1.7468		2.1428	2.4440	3.0567	2.5362
C13	3.0221	2.7408	3.9548	3.9056	4.2201	4.7267	4.1887	2.5718	2.7923	1.5281	2.1503	2.1428		1.0850	1.0849	1.0871
H14	4.0232	3.7710	4.9841	4.6778	4.8842	5.5954	4.8144	3.5029	3.7521	2.1659	2.5146	2.4440	1.0850		1.7440	1.7506
H15	2.7914	2.2802	3.7263	4.2957	4.4869	5.0154	4.8038	2.8980	3.2457	2.1789	2.4858	3.0567	1.0849	1.7440		1.7574
H16	3.3619	2.9468	4.1520	4.2156	4.7623	4.9021	4.4127	2.8124	2.5932	2.1760	3.0629	2.5362	1.0871	1.7506	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.646	N1	C8	H9	111.479
N1	C8	C10	110.110	H2	N1	H3	106.589
H2	N1	C8	111.085	H3	N1	C8	110.363
C4	C8	H9	107.868	C4	C8	C10	110.948
H5	C4	H6	107.830	H5	C4	H7	108.535
H5	C4	C8	110.488	H6	C4	H7	107.484
H6	C4	C8	111.183	H7	C4	C8	111.190
C8	C10	H11	108.474	C8	C10	H12	108.311
C8	C10	C13	114.506	H9	C8	C10	107.779
C10	C13	H14	110.823	C10	C13	H15	111.879
C10	C13	H16	111.503	H11	C10	H12	106.935
H11	C10	C13	109.498	H12	C10	C13	108.848
H14	C13	H15	106.976	H14	C13	H16	107.412
H15	C13	H16	108.024

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	N	-0.836	-1.056	-1.035
2	H	0.338	0.360	0.355
3	H	0.331	0.376	0.379
4	C	-0.610	-0.397	-0.502
5	H	0.218	0.103	0.135
6	H	0.199	0.100	0.129
7	H	0.206	0.064	0.095
8	C	-0.037	0.549	0.503
9	H	0.173	-0.091	-0.063
10	C	-0.374	0.116	0.104
11	H	0.211	-0.015	0.002
12	H	0.197	-0.039	-0.023
13	C	-0.639	-0.187	-0.258
14	H	0.214	0.046	0.064
15	H	0.210	0.050	0.072
16	H	0.201	0.021	0.044

	x	y	z	Total
	0.018	0.166	1.333	1.343
CHELPG
AIM
ESP	0.029	0.187	1.311	1.325

	x	y	z
x	8.385	-0.029	0.021
y	-0.029	7.502	0.003
z	0.021	0.003	6.756

<r²>	150.819
(<r²>)^1/2	12.281

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

using model chemistry: HF/6-311G*

States and conformations

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