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	hartrees
Energy at 0K	-212.352302
Energy at 298.15K	-212.365356
Nuclear repulsion energy	194.145449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3810	3470	1.14
2	A	3731	3398	0.23
3	A	3241	2951	82.40
4	A	3232	2944	53.75
5	A	3225	2937	71.33
6	A	3223	2935	36.03
7	A	3199	2913	6.88
8	A	3167	2884	25.55
9	A	3159	2877	47.04
10	A	3158	2875	34.03
11	A	3083	2807	69.83
12	A	1784	1624	46.59
13	A	1605	1462	6.87
14	A	1598	1455	0.26
15	A	1596	1453	7.34
16	A	1590	1448	2.67
17	A	1582	1440	0.17
18	A	1550	1411	4.60
19	A	1521	1385	12.21
20	A	1514	1379	7.11
21	A	1492	1358	11.71
22	A	1440	1311	3.43
23	A	1394	1269	1.96
24	A	1348	1228	1.63
25	A	1282	1167	3.73
26	A	1255	1143	13.12
27	A	1136	1034	3.79
28	A	1097	999	4.73
29	A	1087	990	2.52
30	A	1049	956	3.28
31	A	998	909	4.44
32	A	932	849	107.57
33	A	863	786	8.48
34	A	821	748	0.76
35	A	513	467	7.04
36	A	483	440	5.27
37	A	402	366	0.63
38	A	311	283	32.72
39	A	278	253	0.01
40	A	247	225	0.24
41	A	241	219	15.97
42	A	115	104	1.55

Atom	x (Å)	y (Å)	z (Å)
N1	0.586	1.377	-0.229
H2	-0.186	1.949	0.057
H3	1.418	1.833	0.096
C4	1.770	-0.732	-0.004
H5	1.912	-0.798	-1.084
H6	2.640	-0.228	0.421
H7	1.738	-1.742	0.406
C8	0.487	0.026	0.321
H9	0.378	0.047	1.414
C10	-0.738	-0.690	-0.253
H11	-0.631	-0.746	-1.338
H12	-0.738	-1.715	0.124
C13	-2.077	-0.039	0.096
H14	-2.906	-0.647	-0.270
H15	-2.179	0.949	-0.355
H16	-2.196	0.066	1.177

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0017	1.0028	2.4294	2.6869	2.6869	3.3854	1.4621	2.1244	2.4552	2.6869	3.3824	3.0341	4.0362	2.8011	3.3819
H2	1.0017		1.6082	3.3188	3.6391	3.5854	4.1766	2.0536	2.4032	2.7136	3.0668	3.7058	2.7443	3.7738	2.2681	2.9736
H3	1.0028	1.6082		2.5911	2.9251	2.4181	3.6027	2.0452	2.4515	3.3372	3.5926	4.1519	3.9651	4.9978	3.7317	4.1656
C4	2.4294	3.3188	2.5911		1.0906	1.0920	1.0906	1.5259	2.1349	2.5212	2.7468	2.6968	3.9106	4.6843	4.3064	4.2144
H5	2.6869	3.6391	2.9251	1.0906		1.7661	1.7724	2.1642	3.0508	2.7798	2.5565	3.0534	4.2290	4.8888	4.5079	4.7680
H6	2.6869	3.5854	2.4181	1.0920	1.7661		1.7624	2.1710	2.4863	3.4762	3.7504	3.7029	4.7325	5.6047	5.0214	4.9036
H7	3.3854	4.1766	3.6027	1.0906	1.7724	1.7624		2.1682	2.4633	2.7706	3.1063	2.4923	4.1899	4.8193	4.8131	4.3977
C8	1.4621	2.0536	2.0452	1.5259	2.1642	2.1710	2.1682		1.0989	1.5306	2.1441	2.1378	2.5745	3.5085	2.9006	2.8161
H9	2.1244	2.4032	2.4515	2.1349	3.0508	2.4863	2.4633	1.0989		2.1372	3.0365	2.4521	2.7874	3.7544	3.2371	2.5842
C10	2.4552	2.7136	3.3372	2.5212	2.7798	3.4762	2.7706	1.5306	2.1372		1.0918	1.0926	1.5291	2.1679	2.1843	2.1774
H11	2.6869	3.0668	3.5926	2.7468	2.5565	3.7504	3.1063	2.1441	3.0365	1.0918		1.7577	2.1562	2.5154	2.4972	3.0718
H12	3.3824	3.7058	4.1519	2.6968	3.0534	3.7029	2.4923	2.1378	2.4521	1.0926	1.7577		2.1458	2.4490	3.0665	2.5312
C13	3.0341	2.7443	3.9651	3.9106	4.2290	4.7325	4.1899	2.5745	2.7874	1.5291	2.1562	2.1458		1.0906	1.0907	1.0926
H14	4.0362	3.7738	4.9978	4.6843	4.8888	5.6047	4.8193	3.5085	3.7544	2.1679	2.5154	2.4490	1.0906		1.7550	1.7621
H15	2.8011	2.2681	3.7317	4.3064	4.5079	5.0214	4.8131	2.9006	3.2371	2.1843	2.4972	3.0665	1.0907	1.7550		1.7685
H16	3.3819	2.9736	4.1656	4.2144	4.7680	4.9036	4.3977	2.8161	2.5842	2.1774	3.0718	2.5312	1.0926	1.7621	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.772	N1	C8	H9	111.312
N1	C8	C10	110.230	H2	N1	H3	106.696
H2	N1	C8	111.548	H3	N1	C8	110.766
C4	C8	H9	107.748	C4	C8	C10	111.155
H5	C4	H6	108.032	H5	C4	H7	108.698
H5	C4	C8	110.511	H6	C4	H7	107.704
H6	C4	C8	110.970	H7	C4	C8	110.822
C8	C10	H11	108.538	C8	C10	H12	108.005
C8	C10	C13	114.580	H9	C8	C10	107.607
C10	C13	H14	110.581	C10	C13	H15	111.885
C10	C13	H16	111.216	H11	C10	H12	107.152
H11	C10	C13	109.581	H12	C10	C13	108.725
H14	C13	H15	107.142	H14	C13	H16	107.630
H15	C13	H16	108.196

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

using model chemistry: HF/aug-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	-0.293
2	H	-0.038
3	H	-0.044
4	C	0.747
5	H	0.005
6	H	-0.092
7	H	-0.067
8	C	-0.387
9	H	-0.194
10	C	0.445
11	H	-0.140
12	H	-0.129
13	C	0.436
14	H	-0.082
15	H	-0.090
16	H	-0.077

	x	y	z	Total
	-0.046	0.045	1.244	1.245
CHELPG
AIM
ESP

	x	y	z
x	9.460	-0.077	-0.028
y	-0.077	8.514	-0.009
z	-0.028	-0.009	7.783

<r²>	151.406
(<r²>)^1/2	12.305

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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