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	hartrees
Energy at 0K	-213.829874
Energy at 298.15K	-213.842514
Nuclear repulsion energy	193.227889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3465	0.44
2	A	3507	3381	0.73
3	A	3115	3003	39.60
4	A	3103	2992	44.42
5	A	3097	2986	25.69
6	A	3097	2986	54.69
7	A	3066	2956	8.59
8	A	3033	2925	33.60
9	A	3029	2920	45.06
10	A	3027	2919	19.13
11	A	2919	2814	79.02
12	A	1664	1604	50.66
13	A	1513	1459	9.75
14	A	1504	1451	4.61
15	A	1503	1449	5.67
16	A	1497	1443	4.98
17	A	1482	1429	0.68
18	A	1420	1369	7.84
19	A	1414	1364	7.45
20	A	1410	1359	5.88
21	A	1383	1334	20.42
22	A	1337	1289	4.06
23	A	1299	1253	2.26
24	A	1252	1208	0.92
25	A	1189	1147	3.18
26	A	1161	1120	7.91
27	A	1057	1019	3.22
28	A	1023	987	6.32
29	A	1015	978	2.13
30	A	983	948	3.30
31	A	934	900	5.72
32	A	845	815	104.10
33	A	806	777	28.13
34	A	768	740	4.90
35	A	482	464	8.75
36	A	453	437	5.39
37	A	375	362	1.28
38	A	288	278	37.66
39	A	255	246	0.35
40	A	227	219	6.70
41	A	223	215	8.13
42	A	108	104	1.39

Atom	x (Å)	y (Å)	z (Å)
N1	0.586	1.384	-0.230
H2	-0.207	1.956	0.048
H3	1.424	1.851	0.107
C4	1.778	-0.732	-0.004
H5	1.921	-0.789	-1.089
H6	2.653	-0.230	0.426
H7	1.748	-1.750	0.399
C8	0.489	0.024	0.325
H9	0.374	0.036	1.426
C10	-0.740	-0.693	-0.257
H11	-0.627	-0.738	-1.348
H12	-0.735	-1.727	0.111
C13	-2.083	-0.042	0.098
H14	-2.920	-0.642	-0.277
H15	-2.183	0.956	-0.343
H16	-2.206	0.052	1.184

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0161	1.0169	2.4397	2.6909	2.7038	3.4012	1.4725	2.1454	2.4640	2.6876	3.3970	3.0440	4.0489	2.8041	3.4012
H2	1.0161		1.6345	3.3423	3.6543	3.6196	4.2046	2.0724	2.4333	2.7192	3.0632	3.7214	2.7420	3.7704	2.2496	2.9857
H3	1.0169	1.6345		2.6104	2.9409	2.4386	3.6278	2.0646	2.4768	3.3596	3.6093	4.1791	3.9855	5.0226	3.7434	4.1917
C4	2.4397	3.3423	2.6104		1.0955	1.0968	1.0952	1.5309	2.1468	2.5319	2.7556	2.7059	3.9244	4.7068	4.3196	4.2311
H5	2.6909	3.6543	2.9409	1.0955		1.7735	1.7801	2.1705	3.0657	2.7900	2.5617	3.0620	4.2428	4.9103	4.5214	4.7859
H6	2.7038	3.6196	2.4386	1.0968	1.7735		1.7695	2.1819	2.5029	3.4925	3.7640	3.7178	4.7517	5.6321	5.0388	4.9258
H7	3.4012	4.2046	3.6278	1.0952	1.7801	1.7695		2.1764	2.4764	2.7820	3.1173	2.4997	4.2052	4.8443	4.8295	4.4151
C8	1.4725	2.0724	2.0646	1.5309	2.1705	2.1819	2.1764		1.1069	1.5369	2.1503	2.1466	2.5828	3.5242	2.9075	2.8282
H9	2.1454	2.4333	2.4768	2.1468	3.0657	2.5029	2.4764	1.1069		2.1461	3.0491	2.4635	2.7943	3.7693	3.2425	2.5911
C10	2.4640	2.7192	3.3596	2.5319	2.7900	3.4925	2.7820	1.5369	2.1461		1.0978	1.0980	1.5339	2.1798	2.1923	2.1863
H11	2.6876	3.0632	3.6093	2.7556	2.5617	3.7640	3.1173	2.1503	3.0491	1.0978		1.7661	2.1670	2.5321	2.5099	3.0870
H12	3.3970	3.7214	4.1791	2.7059	3.0620	3.7178	2.4997	2.1466	2.4635	1.0980	1.7661		2.1577	2.4695	3.0822	2.5454
C13	3.0440	2.7420	3.9855	3.9244	4.2428	4.7517	4.2052	2.5828	2.7943	1.5339	2.1670	2.1577		1.0952	1.0958	1.0973
H14	4.0489	3.7704	5.0226	4.7068	4.9103	5.6321	4.8443	3.5242	3.7693	2.1798	2.5321	2.4695	1.0952		1.7605	1.7683
H15	2.8041	2.2496	3.7434	4.3196	4.5214	5.0388	4.8295	2.9075	3.2425	2.1923	2.5099	3.0822	1.0958	1.7605		1.7751
H16	3.4012	2.9857	4.1917	4.2311	4.7859	4.9258	4.4151	2.8282	2.5911	2.1863	3.0870	2.5454	1.0973	1.7683	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.631	N1	C8	H9	111.776
N1	C8	C10	109.911	H2	N1	H3	107.026
H2	N1	C8	111.446	H3	N1	C8	110.740
C4	C8	H9	107.866	C4	C8	C10	111.238
H5	C4	H6	107.986	H5	C4	H7	108.694
H5	C4	C8	110.360	H6	C4	H7	107.657
H6	C4	C8	111.189	H7	C4	C8	110.848
C8	C10	H11	108.249	C8	C10	H12	107.958
C8	C10	C13	114.511	H9	C8	C10	107.419
C10	C13	H14	110.916	C10	C13	H15	111.880
C10	C13	H16	111.303	H11	C10	H12	107.090
H11	C10	C13	109.749	H12	C10	C13	109.018
H14	C13	H15	106.939	H14	C13	H16	107.510
H15	C13	H16	108.079

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	N	-0.613	-1.041
2	H	0.275	0.354
3	H	0.274	0.376
4	C	-0.621	-0.370
5	H	0.160	0.103
6	H	0.134	0.101
7	H	0.143	0.063
8	C	0.151	0.461
9	H	0.111	-0.069
10	C	-0.117	0.117
11	H	0.150	-0.004
12	H	0.132	-0.030
13	C	-0.614	-0.202
14	H	0.149	0.049
15	H	0.143	0.059
16	H	0.145	0.031

	x	y	z	Total
	-0.070	0.062	1.286	1.289
CHELPG
AIM
ESP	-0.046	0.103	1.255	1.260

	x	y	z
x	9.575	-0.052	-0.040
y	-0.052	8.615	-0.044
z	-0.040	-0.044	7.987

<r²>	152.625
(<r²>)^1/2	12.354

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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