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	hartrees
Energy at 0K	-212.726510
Energy at 298.15K	-212.739077
Nuclear repulsion energy	196.209105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3505	3467	2.25
2	A	3420	3383	0.26
3	A	3051	3017	17.83
4	A	3047	3014	16.13
5	A	3035	3002	19.30
6	A	3029	2996	27.78
7	A	2995	2962	8.24
8	A	2958	2926	20.56
9	A	2956	2924	36.36
10	A	2948	2916	8.67
11	A	2814	2783	74.29
12	A	1568	1551	49.22
13	A	1432	1417	12.12
14	A	1420	1404	2.13
15	A	1416	1401	12.83
16	A	1407	1392	6.46
17	A	1391	1376	2.15
18	A	1367	1352	7.86
19	A	1332	1317	11.90
20	A	1331	1316	28.24
21	A	1315	1301	4.92
22	A	1270	1256	0.06
23	A	1241	1228	0.88
24	A	1205	1192	0.84
25	A	1175	1162	2.49
26	A	1126	1113	6.71
27	A	1070	1058	0.30
28	A	1022	1011	3.14
29	A	977	966	5.83
30	A	943	933	2.32
31	A	927	917	8.45
32	A	811	802	15.82
33	A	795	786	96.45
34	A	742	734	14.38
35	A	470	465	6.23
36	A	451	446	7.56
37	A	365	361	2.58
38	A	292	288	24.87
39	A	254	251	6.00
40	A	226	223	4.90
41	A	213	211	10.37
42	A	117	116	1.78

Atom	x (Å)	y (Å)	z (Å)
N1	0.507	1.355	-0.227
H2	-0.305	1.896	0.077
H3	1.340	1.861	0.081
C4	1.765	-0.673	-0.019
H5	1.884	-0.693	-1.113
H6	2.636	-0.152	0.407
H7	1.773	-1.706	0.356
C8	0.481	0.023	0.333
H9	0.376	0.023	1.444
C10	-0.707	-0.724	-0.224
H11	-0.564	-0.811	-1.315
H12	-0.698	-1.747	0.187
C13	-2.020	-0.051	0.076
H14	-2.876	-0.643	-0.276
H15	-2.086	0.930	-0.419
H16	-2.149	0.105	1.160

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0219	1.0218	2.3956	2.6221	2.6841	3.3635	1.4457	2.1405	2.4076	2.6508	3.3537	2.9082	3.9295	2.6353	3.2469
H2	1.0219		1.6455	3.3005	3.5929	3.5987	4.1675	2.0475	2.4159	2.6672	3.0553	3.6656	2.5949	3.6307	2.0866	2.7893
H3	1.0218	1.6455		2.5712	2.8711	2.4159	3.6037	2.0449	2.4830	3.3113	3.5661	4.1452	3.8664	4.9166	3.5859	4.0526
C4	2.3956	3.3005	2.5712		1.1010	1.1009	1.0993	1.5022	2.1343	2.4813	2.6695	2.6949	3.8373	4.6480	4.1907	4.1613
H5	2.6221	3.5929	2.8711	1.1010		1.7808	1.7888	2.1379	3.0539	2.7395	2.4593	3.0769	4.1313	4.8327	4.3444	4.6976
H6	2.6841	3.5987	2.4159	1.1009	1.7808		1.7789	2.1634	2.4930	3.4500	3.6939	3.7025	4.6691	5.5757	4.9146	4.8508
H7	3.3635	4.1675	3.6037	1.0993	1.7888	1.7789		2.1580	2.4748	2.7297	3.0095	2.4766	4.1476	4.8100	4.7371	4.3937
C8	1.4457	2.0475	2.0449	1.5022	2.1379	2.1634	2.1580		1.1159	1.5094	2.1223	2.1312	2.5154	3.4759	2.8249	2.7583
H9	2.1405	2.4159	2.4830	2.1343	3.0539	2.4930	2.4748	1.1159		2.1238	3.0317	2.4218	2.7595	3.7380	3.2177	2.5419
C10	2.4076	2.6672	3.3113	2.4813	2.7395	3.4500	2.7297	1.5094	2.1238		1.1042	1.1028	1.5054	2.1706	2.1618	2.1632
H11	2.6508	3.0553	3.5661	2.6695	2.4593	3.6939	3.0095	2.1223	3.0317	1.1042		1.7749	2.1524	2.5396	2.4796	3.0782
H12	3.3537	3.6656	4.1452	2.6949	3.0769	3.7025	2.4766	2.1312	2.4218	1.1028	1.7749		2.1532	2.4850	3.0756	2.5458
C13	2.9082	2.5949	3.8664	3.8373	4.1313	4.6691	4.1476	2.5154	2.7595	1.5054	2.1524	2.1532		1.0985	1.1010	1.1021
H14	3.9295	3.6307	4.9166	4.6480	4.8327	5.5757	4.8100	3.4759	3.7380	2.1706	2.5396	2.4850	1.0985		1.7658	1.7746
H15	2.6353	2.0866	3.5859	4.1907	4.3444	4.9146	4.7371	2.8249	3.2177	2.1618	2.4796	3.0756	1.1010	1.7658		1.7827
H16	3.2469	2.7893	4.0526	4.1613	4.6976	4.8508	4.3937	2.7583	2.5419	2.1632	3.0782	2.5458	1.1021	1.7746	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.701	N1	C8	H9	112.730
N1	C8	C10	109.102	H2	N1	H3	107.247
H2	N1	C8	110.984	H3	N1	C8	110.765
C4	C8	H9	108.320	C4	C8	C10	110.961
H5	C4	H6	107.955	H5	C4	H7	108.775
H5	C4	C8	109.464	H6	C4	H7	107.903
H6	C4	C8	111.492	H7	C4	C8	111.155
C8	C10	H11	107.576	C8	C10	H12	108.342
C8	C10	C13	113.100	H9	C8	C10	107.039
C10	C13	H14	111.994	C10	C13	H15	111.129
C10	C13	H16	111.173	H11	C10	H12	107.071
H11	C10	C13	110.192	H12	C10	C13	110.337
H14	C13	H15	106.801	H14	C13	H16	107.490
H15	C13	H16	108.034

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

using model chemistry: LSDA/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	-0.295
2	H	0.134
3	H	0.129
4	C	-0.345
5	H	0.115
6	H	0.106
7	H	0.105
8	C	-0.042
9	H	0.096
10	C	-0.181
11	H	0.105
12	H	0.103
13	C	-0.374
14	H	0.122
15	H	0.109
16	H	0.113

	x	y	z	Total
	-0.004	0.250	1.074	1.103
CHELPG
AIM
ESP

	x	y	z
x	10.275	-0.057	-0.008
y	-0.057	9.074	0.026
z	-0.008	0.026	8.174

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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