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	hartrees
Energy at 0K	-213.613533
Energy at 298.15K	-213.625997
Nuclear repulsion energy	194.157689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3520	0.29
2	A	3571	3406	0.24
3	A	3160	3013	35.03
4	A	3143	2997	45.79
5	A	3139	2993	28.64
6	A	3137	2992	52.83
7	A	3104	2960	8.63
8	A	3057	2916	29.09
9	A	3052	2911	20.34
10	A	3051	2910	42.03
11	A	2912	2777	98.41
12	A	1700	1622	50.36
13	A	1548	1476	9.64
14	A	1541	1470	4.87
15	A	1536	1465	7.21
16	A	1531	1460	5.62
17	A	1517	1446	1.01
18	A	1444	1377	12.00
19	A	1441	1375	10.96
20	A	1430	1363	3.81
21	A	1414	1348	28.18
22	A	1366	1303	3.90
23	A	1321	1260	2.06
24	A	1268	1209	2.74
25	A	1225	1168	3.53
26	A	1189	1134	4.07
27	A	1087	1037	3.10
28	A	1054	1005	10.68
29	A	1025	977	0.14
30	A	1012	965	6.41
31	A	958	914	4.92
32	A	839	800	5.81
33	A	791	754	2.50
34	A	606	578	208.50
35	A	480	458	17.12
36	A	460	438	9.34
37	A	369	352	1.64
38	A	264	252	21.17
39	A	241	230	0.55
40	A	226	216	3.71
41	A	190	181	34.26
42	A	92	88	2.98

Atom	x (Å)	y (Å)	z (Å)
N1	0.550	1.375	-0.194
H2	-0.233	1.971	0.032
H3	1.437	1.842	-0.063
C4	1.778	-0.708	-0.018
H5	1.902	-0.723	-1.105
H6	2.649	-0.208	0.420
H7	1.762	-1.737	0.351
C8	0.485	0.018	0.341
H9	0.380	0.004	1.445
C10	-0.730	-0.712	-0.241
H11	-0.596	-0.771	-1.328
H12	-0.732	-1.739	0.147
C13	-2.064	-0.041	0.081
H14	-2.905	-0.637	-0.286
H15	-2.136	0.943	-0.393
H16	-2.194	0.087	1.162

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0101	1.0108	2.4241	2.6569	2.6986	3.3836	1.4593	2.1428	2.4490	2.6843	3.3843	2.9860	3.9995	2.7280	3.3203
H2	1.0101		1.6781	3.3502	3.6208	3.6333	4.2226	2.1030	2.4977	2.7420	3.0817	3.7443	2.7203	3.7467	2.2035	2.9436
H3	1.0108	1.6781		2.5734	2.8076	2.4296	3.6181	2.0967	2.6020	3.3547	3.5443	4.1918	3.9783	5.0050	3.6990	4.2146
C4	2.4241	3.3502	2.5734		1.0939	1.0956	1.0935	1.5259	2.1452	2.5183	2.7123	2.7183	3.9013	4.6915	4.2646	4.2190
H5	2.6569	3.6208	2.8076	1.0939		1.7742	1.7797	2.1560	3.0572	2.7704	2.5087	3.0880	4.1959	4.8774	4.4260	4.7508
H6	2.6986	3.6333	2.4296	1.0956	1.7742		1.7697	2.1768	2.4985	3.4798	3.7284	3.7212	4.7283	5.6149	4.9877	4.9078
H7	3.3836	4.2226	3.6181	1.0935	1.7797	1.7697		2.1708	2.4775	2.7590	3.0515	2.5020	4.1942	4.8370	4.7886	4.4309
C8	1.4593	2.1030	2.0967	1.5259	2.1560	2.1768	2.1708		1.1089	1.5330	2.1394	2.1462	2.5635	3.5094	2.8748	2.8026
H9	2.1428	2.4977	2.6020	2.1452	3.0572	2.4985	2.4775	1.1089		2.1421	3.0398	2.4410	2.7996	3.7679	3.2542	2.5906
C10	2.4490	2.7420	3.3547	2.5183	2.7704	3.4798	2.7590	1.5330	2.1421		1.0962	1.0974	1.5280	2.1767	2.1770	2.1794
H11	2.6843	3.0817	3.5443	2.7123	2.5087	3.7284	3.0515	2.1394	3.0398	1.0962		1.7689	2.1618	2.5369	2.4865	3.0800
H12	3.3843	3.7443	4.1918	2.7183	3.0880	3.7212	2.5020	2.1462	2.4410	1.0974	1.7689		2.1594	2.4747	3.0750	2.5498
C13	2.9860	2.7203	3.9783	3.9013	4.1959	4.7283	4.1942	2.5635	2.7996	1.5280	2.1618	2.1594		1.0938	1.0946	1.0961
H14	3.9995	3.7467	5.0050	4.6915	4.8774	5.6149	4.8370	3.5094	3.7679	2.1767	2.5369	2.4747	1.0938		1.7608	1.7678
H15	2.7280	2.2035	3.6990	4.2646	4.4260	4.9877	4.7886	2.8748	3.2542	2.1770	2.4865	3.0750	1.0946	1.7608		1.7759
H16	3.3203	2.9436	4.2146	4.2190	4.7508	4.9078	4.4309	2.8026	2.5906	2.1794	3.0800	2.5498	1.0961	1.7678	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.568	N1	C8	H9	112.386
N1	C8	C10	109.833	H2	N1	H3	112.278
H2	N1	C8	115.570	H3	N1	C8	114.956
C4	C8	H9	107.963	C4	C8	C10	110.823
H5	C4	H6	108.255	H5	C4	H7	108.901
H5	C4	C8	109.659	H6	C4	H7	107.882
H6	C4	C8	111.208	H7	C4	C8	110.859
C8	C10	H11	107.761	C8	C10	H12	108.220
C8	C10	C13	113.749	H9	C8	C10	107.265
C10	C13	H14	111.165	C10	C13	H15	111.143
C10	C13	H16	111.241	H11	C10	H12	107.485
H11	C10	C13	109.837	H12	C10	C13	109.583
H14	C13	H15	107.139	H14	C13	H16	107.659
H15	C13	H16	108.319

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

using model chemistry: B1B95/6-31G

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	-0.730
2	H	0.293
3	H	0.290
4	C	-0.450
5	H	0.166
6	H	0.141
7	H	0.150
8	C	-0.006
9	H	0.122
10	C	-0.252
11	H	0.157
12	H	0.138
13	C	-0.474
14	H	0.155
15	H	0.153
16	H	0.147

	x	y	z	Total
	0.124	0.346	1.067	1.128
CHELPG
AIM
ESP

	x	y	z
x	8.242	0.052	-0.010
y	0.052	7.419	-0.143
z	-0.010	-0.143	6.453

<r²>	150.041
(<r²>)^1/2	12.249

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

using model chemistry: B1B95/6-31G

States and conformations

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