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	hartrees
Energy at 0K	-39.119891
Energy at 298.15K	-39.132417
Nuclear repulsion energy	111.843522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3555	3433	1.35
2	A	3470	3351	3.45
3	A	3118	3011	76.20
4	A	3106	2999	75.78
5	A	3100	2994	85.79
6	A	3098	2991	27.28
7	A	3075	2970	5.12
8	A	3036	2932	34.20
9	A	3032	2928	60.18
10	A	3031	2927	15.99
11	A	2937	2836	89.91
12	A	1677	1619	40.17
13	A	1510	1458	9.24
14	A	1500	1448	4.36
15	A	1498	1447	5.33
16	A	1491	1440	4.24
17	A	1474	1423	1.20
18	A	1424	1375	5.67
19	A	1407	1359	9.48
20	A	1399	1351	5.37
21	A	1372	1325	14.36
22	A	1319	1274	4.64
23	A	1291	1246	2.09
24	A	1250	1207	0.68
25	A	1180	1140	2.14
26	A	1148	1108	17.00
27	A	1054	1018	2.03
28	A	1020	985	3.44
29	A	1009	974	7.27
30	A	969	935	6.23
31	A	935	903	21.40
32	A	887	857	94.80
33	A	803	776	1.65
34	A	750	725	0.15
35	A	467	451	8.28
36	A	438	423	6.62
37	A	364	351	1.28
38	A	289	279	44.03
39	A	250	242	0.04
40	A	227	219	5.85
41	A	215	208	7.63
42	A	99	96	1.69

Atom	x (Å)	y (Å)	z (Å)
N1	0.579	1.390	-0.269
H2	-0.222	1.951	0.037
H3	1.408	1.864	0.107
C4	1.797	-0.727	0.002
H5	1.929	-0.794	-1.092
H6	2.679	-0.208	0.422
H7	1.777	-1.750	0.418
C8	0.491	0.029	0.331
H9	0.375	0.066	1.438
C10	-0.734	-0.715	-0.255
H11	-0.615	-0.766	-1.352
H12	-0.726	-1.753	0.126
C13	-2.094	-0.059	0.095
H14	-2.935	-0.671	-0.274
H15	-2.194	0.941	-0.365
H16	-2.214	0.052	1.189

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0251	1.0258	2.4576	2.6962	2.7278	3.4305	1.4904	2.1703	2.4812	2.6924	3.4266	3.0620	4.0741	2.8109	3.4235
H2	1.0251		1.6338	3.3543	3.6659	3.6369	4.2237	2.0712	2.4234	2.7302	3.0769	3.7395	2.7466	3.7856	2.2515	2.9832
H3	1.0258	1.6338		2.6222	2.9620	2.4514	3.6460	2.0633	2.4641	3.3717	3.6245	4.1997	3.9944	5.0428	3.7478	4.1920
C4	2.4576	3.3543	2.6222		1.1038	1.1057	1.1045	1.5443	2.1709	2.5443	2.7665	2.7267	3.9487	4.7404	4.3410	4.2554
H5	2.6962	3.6659	2.9620	1.1038		1.7876	1.7938	2.1838	3.0909	2.7927	2.5575	3.0745	4.2579	4.9338	4.5317	4.8048
H6	2.7278	3.6369	2.4514	1.1057	1.7876		1.7857	2.2021	2.5329	3.5160	3.7824	3.7506	4.7858	5.6755	5.0677	4.9599
H7	3.4305	4.2237	3.6460	1.1045	1.7938	1.7857		2.1966	2.5103	2.7985	3.1347	2.5203	4.2365	4.8834	4.8603	4.4469
C8	1.4904	2.0712	2.0633	1.5443	2.1838	2.2021	2.1966		1.1135	1.5486	2.1655	2.1680	2.5971	3.5490	2.9199	2.8386
H9	2.1703	2.4234	2.4641	2.1709	3.0909	2.5329	2.5103	1.1135		2.1691	3.0751	2.4984	2.8130	3.7985	3.2580	2.6015
C10	2.4812	2.7302	3.3717	2.5443	2.7927	3.5160	2.7985	1.5486	2.1691		1.1048	1.1062	1.5494	2.2013	2.2100	2.2054
H11	2.6924	3.0769	3.6245	2.7665	2.5575	3.7824	3.1347	2.1655	3.0751	1.1048		1.7810	2.1862	2.5599	2.5260	3.1118
H12	3.4266	3.7395	4.1997	2.7267	3.0745	3.7506	2.5203	2.1680	2.4984	1.1062	1.7810		2.1778	2.4920	3.1070	2.5700
C13	3.0620	2.7466	3.9944	3.9487	4.2579	4.7858	4.2365	2.5971	2.8130	1.5494	2.1862	2.1778		1.1040	1.1047	1.1062
H14	4.0741	3.7856	5.0428	4.7404	4.9338	5.6755	4.8834	3.5490	3.7985	2.2013	2.5599	2.4920	1.1040		1.7765	1.7836
H15	2.8109	2.2515	3.7478	4.3410	4.5317	5.0677	4.8603	2.9199	3.2580	2.2100	2.5260	3.1070	1.1047	1.7765		1.7897
H16	3.4235	2.9832	4.1920	4.2554	4.8048	4.9599	4.4469	2.8386	2.6015	2.2054	3.1118	2.5700	1.1062	1.7836	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.146	N1	C8	H9	112.107
N1	C8	C10	109.444	H2	N1	H3	105.618
H2	N1	C8	109.456	H3	N1	C8	108.772
C4	C8	H9	108.442	C4	C8	C10	110.693
H5	C4	H6	108.014	H5	C4	H7	108.645
H5	C4	C8	109.996	H6	C4	H7	107.794
H6	C4	C8	111.329	H7	C4	C8	110.961
C8	C10	H11	108.230	C8	C10	H12	108.345
C8	C10	C13	113.925	H9	C8	C10	108.018
C10	C13	H14	111.002	C10	C13	H15	111.648
C10	C13	H16	111.199	H11	C10	H12	107.314
H11	C10	C13	109.775	H12	C10	C13	109.039
H14	C13	H15	107.087	H14	C13	H16	107.611
H15	C13	H16	108.098

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

using model chemistry: B3LYP/CEP-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	-0.566
2	H	0.247
3	H	0.249
4	C	-0.471
5	H	0.149
6	H	0.158
7	H	0.138
8	C	-0.034
9	H	0.132
10	C	-0.238
11	H	0.134
12	H	0.119
13	C	-0.462
14	H	0.179
15	H	0.135
16	H	0.132

	x	y	z	Total
	-0.069	0.116	1.403	1.410
CHELPG
AIM
ESP

	x	y	z
x	8.831	-0.138	-0.012
y	-0.138	7.503	-0.087
z	-0.012	-0.087	6.468

<r²>	129.538
(<r²>)^1/2	11.381

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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