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	hartrees
Energy at 0K	-212.659593
Energy at 298.15K	-212.672104
Nuclear repulsion energy	195.403214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3509	3470	3.52
2	A	3420	3381	0.59
3	A	3065	3031	19.37
4	A	3063	3028	16.72
5	A	3051	3016	19.70
6	A	3043	3009	29.78
7	A	3013	2979	7.08
8	A	2966	2933	40.74
9	A	2965	2931	17.48
10	A	2960	2927	9.53
11	A	2835	2803	75.20
12	A	1553	1536	51.40
13	A	1410	1394	10.29
14	A	1401	1385	3.17
15	A	1396	1380	13.28
16	A	1387	1372	5.89
17	A	1374	1359	2.12
18	A	1360	1345	7.79
19	A	1317	1302	32.33
20	A	1314	1299	11.62
21	A	1296	1281	4.00
22	A	1250	1236	0.01
23	A	1225	1212	1.24
24	A	1192	1178	0.92
25	A	1170	1157	3.33
26	A	1114	1101	4.28
27	A	1071	1059	0.17
28	A	1021	1009	3.05
29	A	968	957	6.31
30	A	932	921	1.95
31	A	917	907	7.39
32	A	807	798	3.55
33	A	775	766	88.13
34	A	729	720	21.71
35	A	469	463	5.88
36	A	448	443	7.41
37	A	367	363	2.23
38	A	284	281	27.80
39	A	255	252	3.52
40	A	218	215	2.70
41	A	213	210	9.87
42	A	115	114	1.61

Atom	x (Å)	y (Å)	z (Å)
N1	0.510	1.360	-0.226
H2	-0.316	1.899	0.055
H3	1.337	1.877	0.092
C4	1.774	-0.675	-0.016
H5	1.898	-0.702	-1.117
H6	2.647	-0.147	0.415
H7	1.780	-1.712	0.369
C8	0.483	0.021	0.330
H9	0.372	0.024	1.447
C10	-0.710	-0.723	-0.232
H11	-0.570	-0.803	-1.331
H12	-0.698	-1.755	0.176
C13	-2.027	-0.053	0.082
H14	-2.888	-0.650	-0.273
H15	-2.103	0.939	-0.407
H16	-2.149	0.092	1.175

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0257	1.0256	2.4043	2.6398	2.6923	3.3772	1.4501	2.1454	2.4138	2.6585	3.3649	2.9206	3.9482	2.6530	3.2627
H2	1.0257		1.6530	3.3159	3.6107	3.6187	4.1871	2.0589	2.4341	2.6668	3.0476	3.6756	2.5962	3.6359	2.0808	2.8074
H3	1.0256	1.6530		2.5911	2.9027	2.4325	3.6269	2.0567	2.4896	3.3245	3.5841	4.1635	3.8781	4.9360	3.6001	4.0633
C4	2.4043	3.3159	2.5911		1.1083	1.1080	1.1067	1.5071	2.1430	2.4933	2.6909	2.7039	3.8524	4.6684	4.2171	4.1709
H5	2.6398	3.6107	2.9027	1.1083		1.7931	1.8014	2.1494	3.0703	2.7539	2.4798	3.0853	4.1549	4.8597	4.3819	4.7185
H6	2.6923	3.6187	2.4325	1.1080	1.7931		1.7902	2.1731	2.5043	3.4672	3.7193	3.7193	4.6871	5.6002	4.9415	4.8625
H7	3.3772	4.1871	3.6269	1.1067	1.8014	1.7902		2.1656	2.4814	2.7460	3.0403	2.4858	4.1627	4.8299	4.7652	4.3982
C8	1.4501	2.0589	2.0567	1.5071	2.1494	2.1731	2.1656		1.1219	1.5137	2.1326	2.1379	2.5228	3.4888	2.8406	2.7650
H9	2.1454	2.4341	2.4896	2.1430	3.0703	2.5043	2.4814	1.1219		2.1322	3.0477	2.4337	2.7609	3.7465	3.2245	2.5367
C10	2.4138	2.6668	3.3245	2.4933	2.7539	3.4672	2.7460	1.5137	2.1322		1.1108	1.1097	1.5106	2.1794	2.1752	2.1718
H11	2.6585	3.0476	3.5841	2.6909	2.4798	3.7193	3.0403	2.1326	3.0477	1.1108		1.7870	2.1637	2.5520	2.4973	3.0946
H12	3.3649	3.6756	4.1635	2.7039	3.0853	3.7193	2.4858	2.1379	2.4337	1.1097	1.7870		2.1611	2.4934	3.0932	2.5527
C13	2.9206	2.5962	3.8781	3.8524	4.1549	4.6871	4.1627	2.5228	2.7609	1.5106	2.1637	2.1611		1.1059	1.1086	1.1095
H14	3.9482	3.6359	4.9360	4.6684	4.8597	5.6002	4.8299	3.4888	3.7465	2.1794	2.5520	2.4934	1.1059		1.7770	1.7870
H15	2.6530	2.0808	3.6001	4.2171	4.3819	4.9415	4.7652	2.8406	3.2245	2.1752	2.4973	3.0932	1.1086	1.7770		1.7950
H16	3.2627	2.8074	4.0633	4.1709	4.7185	4.8625	4.3982	2.7650	2.5367	2.1718	3.0946	2.5527	1.1095	1.7870	1.7950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.773	N1	C8	H9	112.424
N1	C8	C10	109.046	H2	N1	H3	107.388
H2	N1	C8	111.375	H3	N1	C8	111.193
C4	C8	H9	108.306	C4	C8	C10	111.256
H5	C4	H6	108.008	H5	C4	H7	108.834
H5	C4	C8	109.596	H6	C4	H7	107.861
H6	C4	C8	111.483	H7	C4	C8	110.967
C8	C10	H11	107.709	C8	C10	H12	108.177
C8	C10	C13	113.059	H9	C8	C10	107.054
C10	C13	H14	111.873	C10	C13	H15	111.377
C10	C13	H16	111.048	H11	C10	H12	107.171
H11	C10	C13	110.324	H12	C10	C13	110.188
H14	C13	H15	106.732	H14	C13	H16	107.538
H15	C13	H16	108.054

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

using model chemistry: LSDA/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	0.087
2	H	-0.058
3	H	-0.049
4	C	0.767
5	H	-0.107
6	H	-0.236
7	H	-0.185
8	C	0.113
9	H	-0.505
10	C	0.987
11	H	-0.381
12	H	-0.387
13	C	0.585
14	H	-0.225
15	H	-0.211
16	H	-0.194

	x	y	z	Total
	-0.056	0.122	1.119	1.127
CHELPG
AIM
ESP

	x	y	z
x	10.923	-0.060	-0.057
y	-0.060	9.842	-0.048
z	-0.057	-0.048	9.126

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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