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	hartrees
Energy at 0K	-213.896764
Energy at 298.15K	-213.909401
HF Energy	-213.896764
Nuclear repulsion energy	193.912729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3573	3440	0.23
2	A	3499	3368	0.66
3	A	3099	2984	39.50
4	A	3089	2973	41.17
5	A	3084	2968	55.94
6	A	3083	2968	16.27
7	A	3051	2937	8.43
8	A	3026	2913	33.65
9	A	3023	2910	36.31
10	A	3018	2905	14.46
11	A	2912	2803	68.65
12	A	1655	1593	37.93
13	A	1510	1454	8.08
14	A	1501	1445	4.89
15	A	1499	1443	3.83
16	A	1493	1437	4.29
17	A	1480	1424	0.63
18	A	1416	1363	8.59
19	A	1411	1358	3.87
20	A	1411	1358	4.74
21	A	1384	1332	15.68
22	A	1342	1292	2.92
23	A	1302	1253	1.62
24	A	1258	1211	1.26
25	A	1191	1146	2.12
26	A	1161	1118	8.50
27	A	1057	1017	2.73
28	A	1023	985	5.13
29	A	1017	979	2.21
30	A	986	949	2.57
31	A	935	900	6.42
32	A	850	818	99.64
33	A	810	779	15.62
34	A	768	739	3.99
35	A	482	464	7.66
36	A	454	437	5.10
37	A	374	360	1.58
38	A	279	269	28.91
39	A	253	243	0.91
40	A	226	217	4.49
41	A	220	212	10.50
42	A	108	104	1.30

Atom	x (Å)	y (Å)	z (Å)
N1	0.589	1.384	-0.233
H2	-0.183	1.962	0.079
H3	1.431	1.840	0.103
C4	1.772	-0.735	-0.005
H5	1.916	-0.783	-1.086
H6	2.645	-0.242	0.429
H7	1.737	-1.753	0.387
C8	0.488	0.023	0.322
H9	0.378	0.040	1.419
C10	-0.742	-0.694	-0.249
H11	-0.629	-0.755	-1.335
H12	-0.743	-1.720	0.129
C13	-2.081	-0.038	0.093
H14	-2.916	-0.639	-0.266
H15	-2.176	0.947	-0.366
H16	-2.201	0.078	1.174

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0136	1.0146	2.4380	2.6808	2.7035	3.3974	1.4733	2.1396	2.4680	2.6969	3.3975	3.0420	4.0474	2.8026	3.3862
H2	1.0136		1.6192	3.3326	3.6469	3.6027	4.1932	2.0664	2.4094	2.7339	3.0949	3.7250	2.7564	3.7887	2.2803	2.9696
H3	1.0146	1.6192		2.5998	2.9205	2.4317	3.6164	2.0586	2.4652	3.3566	3.6114	4.1715	3.9818	5.0180	3.7456	4.1761
C4	2.4380	3.3326	2.5998		1.0911	1.0925	1.0908	1.5267	2.1380	2.5263	2.7442	2.7045	3.9163	4.6965	4.3067	4.2231
H5	2.6808	3.6469	2.9205	1.0911		1.7659	1.7725	2.1612	3.0519	2.7881	2.5567	3.0698	4.2328	4.9032	4.5006	4.7743
H6	2.7035	3.6027	2.4317	1.0925	1.7659		1.7624	2.1758	2.4892	3.4837	3.7535	3.7086	4.7416	5.6184	5.0287	4.9130
H7	3.3974	4.1932	3.6164	1.0908	1.7725	1.7624		2.1721	2.4745	2.7704	3.0920	2.4945	4.1957	4.8296	4.8136	4.4135
C8	1.4733	2.0664	2.0586	1.5267	2.1612	2.1758	2.1721		1.1023	1.5340	2.1440	2.1429	2.5792	3.5175	2.9024	2.8209
H9	2.1396	2.4094	2.4652	2.1380	3.0519	2.4892	2.4745	1.1023		2.1391	3.0378	2.4537	2.7943	3.7623	3.2456	2.5911
C10	2.4680	2.7339	3.3566	2.5263	2.7881	3.4837	2.7704	1.5340	2.1391		1.0935	1.0937	1.5293	2.1748	2.1822	2.1789
H11	2.6969	3.0949	3.6114	2.7442	2.5567	3.7535	3.0920	2.1440	3.0378	1.0935		1.7571	2.1593	2.5277	2.4958	3.0755
H12	3.3975	3.7250	4.1715	2.7045	3.0698	3.7086	2.4945	2.1429	2.4537	1.0937	1.7571		2.1495	2.4590	3.0679	2.5397
C13	3.0420	2.7564	3.9818	3.9163	4.2328	4.7416	4.1957	2.5792	2.7943	1.5293	2.1593	2.1495		1.0908	1.0909	1.0930
H14	4.0474	3.7887	5.0180	4.6965	4.9032	5.6184	4.8296	3.5175	3.7623	2.1748	2.5277	2.4590	1.0908		1.7532	1.7605
H15	2.8026	2.2803	3.7456	4.3067	4.5006	5.0287	4.8136	2.9024	3.2456	2.1822	2.4958	3.0679	1.0909	1.7532		1.7684
H16	3.3862	2.9696	4.1761	4.2231	4.7743	4.9130	4.4135	2.8209	2.5911	2.1789	3.0755	2.5397	1.0930	1.7605	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.697	N1	C8	H9	111.530
N1	C8	C10	110.284	H2	N1	H3	105.948
H2	N1	C8	111.032	H3	N1	C8	110.311
C4	C8	H9	107.726	C4	C8	C10	111.257
H5	C4	H6	107.937	H5	C4	H7	108.647
H5	C4	C8	110.181	H6	C4	H7	107.642
H6	C4	C8	111.260	H7	C4	C8	111.063
C8	C10	H11	108.200	C8	C10	H12	108.102
C8	C10	C13	114.693	H9	C8	C10	107.333
C10	C13	H14	111.102	C10	C13	H15	111.692
C10	C13	H16	111.297	H11	C10	H12	106.908
H11	C10	C13	109.714	H12	C10	C13	108.935
H14	C13	H15	106.948	H14	C13	H16	107.445
H15	C13	H16	108.144

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.361
2	H	0.117
3	H	0.116
4	C	-0.274
5	H	0.085
6	H	0.068
7	H	0.071
8	C	0.152
9	H	0.051
10	C	-0.087
11	H	0.059
12	H	0.047
13	C	-0.276
14	H	0.084
15	H	0.074
16	H	0.074

	x	y	z	Total
	-0.039	0.107	1.155	1.160
CHELPG
AIM
ESP

	x	y	z
x	9.971	-0.068	-0.005
y	-0.068	8.860	0.006
z	-0.005	0.006	7.938

<r²>	151.536
(<r²>)^1/2	12.310

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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