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	hartrees
Energy at 0K	-213.550726
Energy at 298.15K	-213.563432
Nuclear repulsion energy	194.359216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3422	0.25
2	A	3509	3337	1.89
3	A	3157	3003	32.03
4	A	3146	2992	36.67
5	A	3139	2985	27.31
6	A	3138	2984	45.98
7	A	3105	2953	8.97
8	A	3065	2915	33.61
9	A	3061	2911	27.85
10	A	3060	2910	18.41
11	A	2938	2795	81.40
12	A	1703	1619	42.25
13	A	1538	1463	8.55
14	A	1528	1453	2.53
15	A	1525	1450	5.95
16	A	1518	1444	3.51
17	A	1501	1428	0.71
18	A	1449	1378	6.03
19	A	1432	1362	10.85
20	A	1429	1359	9.18
21	A	1406	1337	12.26
22	A	1350	1284	3.44
23	A	1317	1253	1.58
24	A	1277	1215	0.33
25	A	1217	1157	1.53
26	A	1182	1124	13.14
27	A	1089	1036	1.20
28	A	1052	1000	2.49
29	A	1030	980	7.07
30	A	994	945	3.53
31	A	964	917	14.13
32	A	893	849	117.52
33	A	828	787	3.35
34	A	779	740	1.19
35	A	482	459	7.93
36	A	458	436	5.87
37	A	376	358	0.79
38	A	306	291	41.85
39	A	259	246	0.45
40	A	235	223	6.43
41	A	225	214	10.84
42	A	104	99	1.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.637	1.378	-0.237
H2	-0.141	1.962	0.054
H3	1.464	1.818	0.163
C4	1.754	-0.759	-0.009
H5	1.876	-0.808	-1.095
H6	2.646	-0.285	0.415
H7	1.688	-1.778	0.387
C8	0.489	0.029	0.327
H9	0.384	0.042	1.427
C10	-0.750	-0.676	-0.248
H11	-0.631	-0.733	-1.336
H12	-0.754	-1.701	0.140
C13	-2.100	-0.024	0.092
H14	-2.933	-0.607	-0.313
H15	-2.181	0.980	-0.335
H16	-2.237	0.044	1.177

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0155	1.0177	2.4225	2.6559	2.6884	3.3846	1.4704	2.1492	2.4788	2.6975	3.4006	3.0933	4.0860	2.8484	3.4695
H2	1.0155		1.6154	3.3166	3.6145	3.5984	4.1764	2.0516	2.4179	2.7238	3.0717	3.7150	2.7893	3.8113	2.2971	3.0540
H3	1.0177	1.6154		2.5991	2.9410	2.4254	3.6095	2.0441	2.4327	3.3596	3.6253	4.1599	4.0123	5.0437	3.7732	4.2268
C4	2.4225	3.3166	2.5991		1.0943	1.0964	1.0946	1.5274	2.1403	2.5160	2.7292	2.6831	3.9248	4.6992	4.3144	4.2396
H5	2.6559	3.6145	2.9410	1.0943		1.7746	1.7811	2.1558	3.0516	2.7621	2.5197	3.0400	4.2233	4.8766	4.4987	4.7754
H6	2.6884	3.5984	2.4254	1.0964	1.7746		1.7740	2.1817	2.4998	3.4821	3.7428	3.6941	4.7647	5.6360	5.0464	4.9528
H7	3.3846	4.1764	3.6095	1.0946	1.7811	1.7740		2.1691	2.4688	2.7498	3.0724	2.4563	4.1855	4.8188	4.8061	4.3988
C8	1.4704	2.0516	2.0441	1.5274	2.1558	2.1817	2.1691		1.1051	1.5367	2.1449	2.1386	2.6005	3.5391	2.9109	2.8551
H9	2.1492	2.4179	2.4327	2.1403	3.0516	2.4998	2.4688	1.1051		2.1463	3.0440	2.4478	2.8211	3.8017	3.2500	2.6323
C10	2.4788	2.7238	3.3596	2.5160	2.7621	3.4821	2.7498	1.5367	2.1463		1.0958	1.0963	1.5380	2.1857	2.1906	2.1820
H11	2.6975	3.0717	3.6253	2.7292	2.5197	3.7428	3.0724	2.1449	3.0440	1.0958		1.7693	2.1681	2.5224	2.5181	3.0818
H12	3.4006	3.7150	4.1599	2.6831	3.0400	3.6941	2.4563	2.1386	2.4478	1.0963	1.7693		2.1515	2.4802	3.0740	2.5141
C13	3.0933	2.7893	4.0123	3.9248	4.2233	4.7647	4.1855	2.6005	2.8211	1.5380	2.1681	2.1515		1.0944	1.0931	1.0959
H14	4.0860	3.8113	5.0437	4.6992	4.8766	5.6360	4.8188	3.5391	3.8017	2.1857	2.5224	2.4802	1.0944		1.7557	1.7692
H15	2.8484	2.2971	3.7732	4.3144	4.4987	5.0464	4.8061	2.9109	3.2500	2.1906	2.5181	3.0740	1.0931	1.7557		1.7783
H16	3.4695	3.0540	4.2268	4.2396	4.7754	4.9528	4.3988	2.8551	2.6323	2.1820	3.0818	2.5141	1.0959	1.7692	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	107.804	N1	C8	H9	112.342
N1	C8	C10	111.019	H2	N1	H3	105.213
H2	N1	C8	109.883	H3	N1	C8	109.123
C4	C8	H9	107.698	C4	C8	C10	110.393
H5	C4	H6	108.207	H5	C4	H7	108.919
H5	C4	C8	109.517	H6	C4	H7	108.135
H6	C4	C8	111.445	H7	C4	C8	110.548
C8	C10	H11	107.958	C8	C10	H12	107.445
C8	C10	C13	115.509	H9	C8	C10	107.545
C10	C13	H14	111.139	C10	C13	H15	111.608
C10	C13	H16	110.754	H11	C10	H12	107.632
H11	C10	C13	109.669	H12	C10	C13	108.348
H14	C13	H15	106.756	H14	C13	H16	107.750
H15	C13	H16	108.661

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.751
2	H	0.315
3	H	0.311
4	C	-0.512
5	H	0.181
6	H	0.159
7	H	0.166
8	C	-0.010
9	H	0.129
10	C	-0.289
11	H	0.170
12	H	0.154
13	C	-0.532
14	H	0.174
15	H	0.171
16	H	0.163

	x	y	z	Total
	-0.012	0.216	1.278	1.296
CHELPG
AIM
ESP

	x	y	z
x	8.392	0.028	0.037
y	0.028	7.516	-0.031
z	0.037	-0.031	6.592

<r²>	149.819
(<r²>)^1/2	12.240

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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