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	hartrees
Energy at 0K	-213.800138
Energy at 298.15K	-213.812808
Nuclear repulsion energy	193.356549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3403	1.41
2	A	3462	3324	3.23
3	A	3125	3001	40.53
4	A	3112	2989	44.99
5	A	3106	2983	49.40
6	A	3105	2982	31.02
7	A	3074	2952	10.03
8	A	3044	2923	31.43
9	A	3040	2919	34.97
10	A	3036	2915	17.63
11	A	2914	2799	82.81
12	A	1698	1630	36.09
13	A	1541	1479	6.51
14	A	1531	1470	2.60
15	A	1528	1468	3.64
16	A	1522	1461	2.64
17	A	1507	1447	0.29
18	A	1442	1385	6.59
19	A	1436	1379	3.61
20	A	1432	1375	5.25
21	A	1405	1349	17.12
22	A	1355	1301	6.53
23	A	1317	1265	1.70
24	A	1274	1224	0.30
25	A	1206	1158	1.72
26	A	1174	1127	10.90
27	A	1069	1026	2.29
28	A	1034	993	2.84
29	A	1028	988	6.00
30	A	994	955	2.72
31	A	950	912	15.94
32	A	887	852	110.85
33	A	819	786	3.82
34	A	774	743	1.46
35	A	481	462	8.00
36	A	455	437	5.07
37	A	375	360	0.72
38	A	300	288	41.37
39	A	258	247	0.14
40	A	231	221	6.91
41	A	226	217	8.92
42	A	102	98	1.87

Atom	x (Å)	y (Å)	z (Å)
N1	0.576	1.382	-0.239
H2	-0.208	1.944	0.086
H3	1.413	1.843	0.118
C4	1.780	-0.725	-0.007
H5	1.922	-0.770	-1.093
H6	2.654	-0.225	0.428
H7	1.752	-1.748	0.386
C8	0.489	0.026	0.328
H9	0.379	0.037	1.430
C10	-0.738	-0.699	-0.249
H11	-0.622	-0.757	-1.339
H12	-0.735	-1.730	0.131
C13	-2.080	-0.042	0.093
H14	-2.917	-0.643	-0.280
H15	-2.171	0.952	-0.361
H16	-2.208	0.066	1.178

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0188	1.0197	2.4378	2.6783	2.7101	3.4011	1.4722	2.1527	2.4610	2.6868	3.3970	3.0319	4.0378	2.7833	3.3900
H2	1.0188		1.6246	3.3301	3.6469	3.6080	4.1910	2.0555	2.4062	2.7166	3.0819	3.7122	2.7290	3.7635	2.2442	2.9528
H3	1.0197	1.6246		2.5979	2.9252	2.4322	3.6171	2.0494	2.4603	3.3499	3.6085	4.1690	3.9689	5.0085	3.7237	4.1706
C4	2.4378	3.3301	2.5979		1.0958	1.0976	1.0957	1.5305	2.1470	2.5289	2.7460	2.7110	3.9207	4.7051	4.3064	4.2348
H5	2.6783	3.6469	2.9252	1.0958		1.7735	1.7808	2.1693	3.0659	2.7915	2.5558	3.0784	4.2370	4.9085	4.5006	4.7870
H6	2.7101	3.6080	2.4322	1.0976	1.7735		1.7707	2.1820	2.4999	3.4909	3.7597	3.7200	4.7494	5.6314	5.0288	4.9286
H7	3.4011	4.1910	3.6171	1.0957	1.7808	1.7707		2.1781	2.4821	2.7747	3.0967	2.4995	4.2042	4.8434	4.8200	4.4269
C8	1.4722	2.0555	2.0494	1.5305	2.1693	2.1820	2.1781		1.1084	1.5369	2.1502	2.1493	2.5804	3.5237	2.8994	2.8283
H9	2.1527	2.4062	2.4603	2.1470	3.0659	2.4999	2.4821	1.1084		2.1467	3.0498	2.4604	2.8005	3.7753	3.2479	2.6000
C10	2.4610	2.7166	3.3499	2.5289	2.7915	3.4909	2.7747	1.5369	2.1467		1.0979	1.0985	1.5329	2.1802	2.1892	2.1869
H11	2.6868	3.0819	3.6085	2.7460	2.5558	3.7597	3.0967	2.1502	3.0498	1.0979		1.7661	2.1648	2.5302	2.5052	3.0866
H12	3.3970	3.7122	4.1690	2.7110	3.0784	3.7200	2.4995	2.1493	2.4604	1.0985	1.7661		2.1587	2.4723	3.0817	2.5482
C13	3.0319	2.7290	3.9689	3.9207	4.2370	4.7494	4.2042	2.5804	2.8005	1.5329	2.1648	2.1587		1.0958	1.0962	1.0979
H14	4.0378	3.7635	5.0085	4.7051	4.9085	5.6314	4.8434	3.5237	3.7753	2.1802	2.5302	2.4723	1.0958		1.7625	1.7691
H15	2.7833	2.2442	3.7237	4.3064	4.5006	5.0288	4.8200	2.8994	3.2479	2.1892	2.5052	3.0817	1.0962	1.7625		1.7758
H16	3.3900	2.9528	4.1706	4.2348	4.7870	4.9286	4.4269	2.8283	2.6000	2.1869	3.0866	2.5482	1.0979	1.7691	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.544	N1	C8	H9	112.299
N1	C8	C10	109.727	H2	N1	H3	105.683
H2	N1	C8	109.879	H3	N1	C8	109.317
C4	C8	H9	107.827	C4	C8	C10	111.063
H5	C4	H6	107.915	H5	C4	H7	108.698
H5	C4	C8	110.277	H6	C4	H7	107.675
H6	C4	C8	111.186	H7	C4	C8	110.980
C8	C10	H11	108.232	C8	C10	H12	108.131
C8	C10	C13	114.402	H9	C8	C10	107.386
C10	C13	H14	110.981	C10	C13	H15	111.669
C10	C13	H16	111.387	H11	C10	H12	107.045
H11	C10	C13	109.639	H12	C10	C13	109.131
H14	C13	H15	107.035	H14	C13	H16	107.499
H15	C13	H16	108.061

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	N	-0.721	-0.954	-0.933
2	H	0.295	0.336	0.330
3	H	0.291	0.347	0.348
4	C	-0.443	-0.324	-0.416
5	H	0.156	0.090	0.118
6	H	0.132	0.083	0.109
7	H	0.140	0.055	0.082
8	C	0.044	0.447	0.406
9	H	0.099	-0.074	-0.049
10	C	-0.230	0.067	0.052
11	H	0.141	0.002	0.017
12	H	0.125	-0.023	-0.009
13	C	-0.459	-0.167	-0.213
14	H	0.146	0.046	0.057
15	H	0.147	0.046	0.062
16	H	0.138	0.024	0.039

	x	y	z	Total
	-0.025	0.196	1.266	1.282
CHELPG	-0.007	0.227	1.253	1.274
AIM
ESP	-0.013	0.220	1.250	1.269

	x	y	z
x	8.441	0.033	0.044
y	0.033	7.557	-0.022
z	0.044	-0.022	6.586

<r²>	151.606
(<r²>)^1/2	12.313

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

using model chemistry: B3LYP/6-31G*

States and conformations

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