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	hartrees
Energy at 0K	-213.754958
Energy at 298.15K	-213.767508
HF Energy	-213.754958
Nuclear repulsion energy	193.536273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3509	3455	0.06
2	A	3428	3376	3.37
3	A	3053	3006	42.86
4	A	3042	2995	46.18
5	A	3037	2990	47.91
6	A	3036	2990	32.13
7	A	3004	2958	9.11
8	A	2974	2928	40.23
9	A	2971	2925	42.90
10	A	2967	2921	17.14
11	A	2853	2809	76.80
12	A	1630	1605	33.84
13	A	1480	1457	7.79
14	A	1470	1448	4.26
15	A	1468	1446	3.56
16	A	1462	1440	3.82
17	A	1446	1424	0.75
18	A	1382	1361	8.21
19	A	1378	1356	5.61
20	A	1377	1356	1.32
21	A	1346	1325	17.44
22	A	1311	1291	3.77
23	A	1275	1256	2.43
24	A	1236	1217	0.84
25	A	1165	1147	2.43
26	A	1131	1114	5.98
27	A	1035	1019	2.80
28	A	1001	986	5.52
29	A	998	983	2.57
30	A	964	950	1.97
31	A	917	903	8.35
32	A	830	818	88.27
33	A	794	781	10.01
34	A	748	736	5.53
35	A	473	465	7.06
36	A	444	438	5.43
37	A	370	365	1.25
38	A	282	277	31.21
39	A	254	250	0.04
40	A	218	215	3.81
41	A	214	210	7.30
42	A	99	97	1.22

Atom	x (Å)	y (Å)	z (Å)
N1	0.579	1.385	-0.235
H2	-0.214	1.947	0.062
H3	1.409	1.851	0.121
C4	1.776	-0.729	-0.003
H5	1.919	-0.782	-1.087
H6	2.648	-0.226	0.431
H7	1.743	-1.747	0.398
C8	0.487	0.023	0.323
H9	0.368	0.037	1.424
C10	-0.737	-0.696	-0.258
H11	-0.623	-0.741	-1.348
H12	-0.728	-1.729	0.110
C13	-2.075	-0.044	0.099
H14	-2.915	-0.645	-0.264
H15	-2.174	0.950	-0.350
H16	-2.186	0.061	1.185

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0158	1.0165	2.4406	2.6871	2.7056	3.4011	1.4752	2.1481	2.4621	2.6837	3.3954	3.0323	4.0405	2.7892	3.3786
H2	1.0158		1.6267	3.3349	3.6494	3.6116	4.1935	2.0641	2.4166	2.7132	3.0632	3.7127	2.7258	3.7579	2.2377	2.9511
H3	1.0165	1.6267		2.6081	2.9411	2.4373	3.6236	2.0573	2.4639	3.3516	3.6058	4.1696	3.9659	5.0072	3.7246	4.1549
C4	2.4406	3.3349	2.6081		1.0952	1.0963	1.0947	1.5276	2.1454	2.5259	2.7500	2.6989	3.9123	4.6985	4.3060	4.2108
H5	2.6871	3.6494	2.9411	1.0952		1.7737	1.7796	2.1656	3.0629	2.7836	2.5550	3.0558	4.2310	4.9049	4.5053	4.7670
H6	2.7056	3.6116	2.4373	1.0963	1.7737		1.7708	2.1782	2.5004	3.4861	3.7585	3.7099	4.7379	5.6215	5.0243	4.9009
H7	3.4011	4.1935	3.6236	1.0947	1.7796	1.7708		2.1717	2.4749	2.7720	3.1072	2.4876	4.1908	4.8315	4.8141	4.3958
C8	1.4752	2.0641	2.0573	1.5276	2.1656	2.1782	2.1717		1.1069	1.5335	2.1467	2.1430	2.5721	3.5157	2.8970	2.8084
H9	2.1481	2.4166	2.4639	2.1454	3.0629	2.5004	2.4749	1.1069		2.1417	3.0450	2.4594	2.7804	3.7541	3.2316	2.5656
C10	2.4621	2.7132	3.3516	2.5259	2.7836	3.4861	2.7720	1.5335	2.1417		1.0974	1.0973	1.5303	2.1783	2.1871	2.1804
H11	2.6837	3.0632	3.6058	2.7500	2.5550	3.7585	3.1072	2.1467	3.0450	1.0974		1.7651	2.1655	2.5374	2.5030	3.0831
H12	3.3954	3.7127	4.1696	2.6989	3.0558	3.7099	2.4876	2.1430	2.4594	1.0973	1.7651		2.1574	2.4692	3.0795	2.5467
C13	3.0323	2.7258	3.9659	3.9123	4.2310	4.7379	4.1908	2.5721	2.7804	1.5303	2.1655	2.1574		1.0948	1.0953	1.0969
H14	4.0405	3.7579	5.0072	4.6985	4.9049	5.6215	4.8315	3.5157	3.7541	2.1783	2.5374	2.4692	1.0948		1.7609	1.7691
H15	2.7892	2.2377	3.7246	4.3060	4.5053	5.0243	4.8141	2.8970	3.2316	2.1871	2.5030	3.0795	1.0953	1.7609		1.7740
H16	3.3786	2.9511	4.1549	4.2108	4.7670	4.9009	4.3958	2.8084	2.5656	2.1804	3.0831	2.5467	1.0969	1.7691	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.721	N1	C8	H9	111.802
N1	C8	C10	109.817	H2	N1	H3	106.346
H2	N1	C8	110.554	H3	N1	C8	109.941
C4	C8	H9	107.982	C4	C8	C10	111.211
H5	C4	H6	108.065	H5	C4	H7	108.708
H5	C4	C8	110.222	H6	C4	H7	107.843
H6	C4	C8	111.166	H7	C4	C8	110.743
C8	C10	H11	108.221	C8	C10	H12	107.939
C8	C10	C13	114.176	H9	C8	C10	107.309
C10	C13	H14	111.066	C10	C13	H15	111.740
C10	C13	H16	111.113	H11	C10	H12	107.079
H11	C10	C13	109.901	H12	C10	C13	109.272
H14	C13	H15	107.033	H14	C13	H16	107.645
H15	C13	H16	108.044

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.528
2	H	0.013
3	H	-0.010
4	C	-0.717
5	H	0.134
6	H	0.091
7	H	0.125
8	C	0.954
9	H	0.109
10	C	-0.203
11	H	0.148
12	H	0.072
13	C	-0.562
14	H	0.059
15	H	0.160
16	H	0.154

	x	y	z	Total
	-0.067	0.034	1.167	1.169
CHELPG
AIM
ESP

	x	y	z
x	10.695	-0.087	-0.053
y	-0.087	9.608	-0.019
z	-0.053	-0.019	8.816

<r²>	151.880
(<r²>)^1/2	12.324

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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