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	hartrees
Energy at 0K	-213.797622
Energy at 298.15K	-213.810284
Nuclear repulsion energy	192.956826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3551	3410	0.61
2	A	3470	3332	2.34
3	A	3114	2990	40.92
4	A	3110	2986	40.32
5	A	3103	2979	73.49
6	A	3096	2973	10.79
7	A	3066	2944	36.52
8	A	3041	2921	35.78
9	A	3036	2916	8.91
10	A	3032	2912	25.39
11	A	2933	2816	79.14
12	A	1699	1632	27.95
13	A	1546	1485	11.46
14	A	1536	1475	2.36
15	A	1533	1472	2.05
16	A	1524	1463	1.96
17	A	1518	1458	1.06
18	A	1456	1398	11.02
19	A	1437	1380	0.86
20	A	1428	1371	5.44
21	A	1394	1338	2.77
22	A	1364	1310	0.12
23	A	1327	1274	8.69
24	A	1244	1195	0.27
25	A	1206	1158	2.73
26	A	1184	1137	5.13
27	A	1097	1053	1.68
28	A	1086	1043	12.09
29	A	977	938	0.20
30	A	947	910	24.80
31	A	943	905	14.70
32	A	933	896	16.82
33	A	864	830	90.79
34	A	800	768	3.06
35	A	483	464	7.14
36	A	416	400	0.64
37	A	363	348	0.60
38	A	281	270	26.63
39	A	267	257	1.92
40	A	236	227	17.81
41	A	221	212	13.43
42	A	115	110	4.84

Atom	x (Å)	y (Å)	z (Å)
N1	-2.016	-0.025	-0.196
H2	-2.816	-0.599	0.064
H3	-2.134	0.854	0.305
C4	-0.777	-0.683	0.240
H5	-0.667	-0.742	1.341
H6	-0.812	-1.718	-0.124
C7	1.733	-0.796	0.023
H8	1.884	-0.821	1.111
H9	1.670	-1.833	-0.328
H10	2.627	-0.346	-0.423
C11	0.592	1.460	0.110
H12	1.492	1.927	-0.306
H13	-0.266	2.056	-0.220
H14	0.659	1.531	1.205
C15	0.472	-0.002	-0.343
H16	0.355	-0.010	-1.435

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0186	1.0185	1.4691	2.1667	2.0785	3.8340	4.1894	4.1083	4.6600	3.0164	4.0161	2.7188	3.3966	2.4921	2.6754
H2	1.0186		1.6230	2.0482	2.5035	2.3025	4.5537	4.8202	4.6697	5.4710	3.9818	5.0079	3.6921	4.2322	3.3662	3.5568
H3	1.0185	1.6230		2.0517	2.4024	2.9234	4.2142	4.4273	4.7010	4.9642	2.7992	3.8308	2.2825	3.0115	2.8185	3.1578
C4	1.4691	2.0482	2.0517		1.1076	1.0973	2.5222	2.8033	2.7633	3.4848	2.5465	3.5016	2.8243	2.8098	1.5372	2.1311
H5	2.1667	2.5035	2.4024	1.1076		1.7659	2.7383	2.5624	3.0723	3.7576	2.8188	3.8071	3.2286	2.6344	2.1626	3.0471
H6	2.0785	2.3025	2.9234	1.0973	1.7659		2.7114	3.0983	2.4940	3.7154	3.4823	4.3163	3.8146	3.8058	2.1543	2.4495
C7	3.8340	4.5537	4.2142	2.5222	2.7383	2.7114		1.0981	1.0969	1.0962	2.5302	2.7537	3.4919	2.8222	1.5349	2.1554
H8	4.1894	4.8202	4.4273	2.8033	2.5624	3.0983	1.0981		1.7721	1.7696	2.8063	3.1166	3.8307	2.6535	2.1859	3.0788
H9	4.1083	4.6697	4.7010	2.7633	3.0723	2.4940	1.0969	1.7721		1.7713	3.4933	3.7648	4.3464	3.8328	2.1888	2.5064
H10	4.6600	5.4710	4.9642	3.4848	3.7576	3.7154	1.0962	1.7696	1.7713		2.7731	2.5434	3.7662	3.1697	2.1844	2.5103
C11	3.0164	3.9818	2.7992	2.5465	2.8188	3.4823	2.5302	2.8063	3.4933	2.7731		1.0964	1.0957	1.0990	1.5355	2.1462
H12	4.0161	5.0079	3.8308	3.5016	3.8071	4.3163	2.7537	3.1166	3.7648	2.5434	1.0964		1.7653	1.7701	2.1828	2.5143
H13	2.7188	3.6921	2.2825	2.8243	3.2286	3.8146	3.4919	3.8307	4.3464	3.7662	1.0957	1.7653		1.7784	2.1900	2.4762
H14	3.3966	4.2322	3.0115	2.8098	2.6344	3.8058	2.8222	2.6535	3.8328	3.1697	1.0990	1.7701	1.7784		2.1863	3.0720
C15	2.4921	3.3662	2.8185	1.5372	2.1626	2.1543	1.5349	2.1859	2.1888	2.1844	1.5355	2.1828	2.1900	2.1863		1.0988
H16	2.6754	3.5568	3.1578	2.1311	3.0471	2.4495	2.1554	3.0788	2.5064	2.5103	2.1462	2.5143	2.4762	3.0720	1.0988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.724	N1	C4	H6	107.279
N1	C4	C15	111.960	H2	N1	H3	105.636
H2	N1	C4	109.506	H3	N1	C4	109.798
C4	C15	C7	110.364	C4	C15	C11	111.934
C4	C15	H16	106.708	H5	C4	H6	106.436
H5	C4	C15	108.619	H6	C4	C15	108.557
C7	C15	C11	110.981	C7	C15	H16	108.715
H8	C7	H9	107.668	H8	C7	H10	107.497
H8	C7	C15	111.152	H9	C7	H10	107.739
H9	C7	C15	111.456	H10	C7	C15	111.143
C11	C15	H16	107.965	H12	C11	H13	107.285
H12	C11	H14	107.474	H12	C11	C15	110.968
H13	C11	H14	108.254	H13	C11	C15	111.585
H14	C11	C15	111.091

All results from a given calculation for C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)

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	-0.986	-0.992
2	H	0.295	0.365	0.370
3	H	0.295	0.350	0.359
4	C	-0.133	0.306	0.239
5	H	0.106	-0.080	-0.051
6	H	0.133	-0.000	0.024
7	C	-0.446	-0.388	-0.511
8	H	0.137	0.073	0.110
9	H	0.139	0.062	0.094
10	H	0.142	0.096	0.131
11	C	-0.455	-0.205	-0.339
12	H	0.143	0.038	0.076
13	H	0.147	0.039	0.076
14	H	0.133	0.038	0.079
15	C	-0.050	0.342	0.355
16	H	0.136	-0.051	-0.021

	x	y	z	Total
	-0.241	-0.159	1.228	1.261
CHELPG	-0.266	-0.147	1.246	1.283
AIM
ESP	-0.251	-0.147	1.260	1.293

	x	y	z
x	8.298	0.002	-0.020
y	0.002	7.616	0.033
z	-0.020	0.033	6.553

<r²>	151.003
(<r²>)^1/2	12.288

All results from a given calculation for C(NH2)H2C(CH3)HCH3 (1-Propanamine, 2-methyl-)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)