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	hartrees
Energy at 0K	-213.741643
Energy at 298.15K	-213.754155
Nuclear repulsion energy	192.482076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3674	3534	0.78
2	A	3560	3425	0.12
3	A	3118	2999	40.62
4	A	3112	2993	52.21
5	A	3104	2986	76.16
6	A	3097	2979	13.70
7	A	3070	2954	33.31
8	A	3039	2923	25.75
9	A	3031	2916	20.58
10	A	3026	2911	33.78
11	A	2915	2804	92.93
12	A	1710	1645	34.08
13	A	1559	1500	14.69
14	A	1548	1490	4.73
15	A	1544	1485	0.64
16	A	1539	1481	2.55
17	A	1533	1474	1.54
18	A	1464	1409	13.52
19	A	1442	1387	6.42
20	A	1434	1379	4.42
21	A	1405	1352	6.05
22	A	1368	1316	0.29
23	A	1345	1294	9.36
24	A	1250	1202	0.15
25	A	1217	1170	2.21
26	A	1180	1135	4.96
27	A	1110	1067	28.68
28	A	1088	1047	2.35
29	A	992	954	0.31
30	A	959	923	1.84
31	A	940	905	0.48
32	A	913	878	4.74
33	A	805	774	7.39
34	A	582	560	223.83
35	A	491	472	23.15
36	A	422	406	0.27
37	A	365	352	0.19
38	A	270	260	4.78
39	A	266	256	3.69
40	A	226	217	1.31
41	A	176	170	50.51
42	A	126	121	4.95

Atom	x (Å)	y (Å)	z (Å)
N1	-2.020	-0.029	-0.151
H2	-2.834	-0.626	-0.199
H3	-2.216	0.855	0.301
C4	-0.774	-0.685	0.249
H5	-0.643	-0.746	1.349
H6	-0.813	-1.719	-0.116
C7	1.745	-0.794	0.022
H8	1.891	-0.815	1.111
H9	1.685	-1.831	-0.329
H10	2.638	-0.339	-0.424
C11	0.589	1.466	0.102
H12	1.478	1.942	-0.328
H13	-0.284	2.046	-0.219
H14	0.670	1.536	1.196
C15	0.476	-0.002	-0.348
H16	0.351	-0.016	-1.440

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0111	1.0118	1.4637	2.1583	2.0767	3.8455	4.1838	4.1239	4.6755	3.0171	4.0185	2.7059	3.3913	2.5038	2.6983
H2	1.0111		1.6810	2.1090	2.6853	2.2985	4.5872	4.9068	4.6786	5.4835	4.0229	5.0204	3.6937	4.3479	3.3717	3.4718
H3	1.0118	1.6810		2.1105	2.4770	2.9608	4.2998	4.5074	4.7786	5.0509	2.8777	3.9022	2.3287	3.0983	2.8992	3.2217
C4	1.4637	2.1090	2.1105		1.1091	1.0972	2.5316	2.8038	2.7742	3.4944	2.5507	3.5077	2.8137	2.8137	1.5444	2.1366
H5	2.1583	2.6853	2.4770	1.1091		1.7668	2.7325	2.5464	3.0686	3.7512	2.8222	3.8125	3.2219	2.6375	2.1642	3.0490
H6	2.0767	2.2985	2.9608	1.0972	1.7668		2.7239	3.1039	2.5099	3.7291	3.4868	4.3236	3.8032	3.8104	2.1594	2.4508
C7	3.8455	4.5872	4.2998	2.5316	2.7325	2.7239		1.0986	1.0973	1.0963	2.5400	2.7704	3.4984	2.8219	1.5403	2.1643
H8	4.1838	4.9068	4.5074	2.8038	2.5464	3.1039	1.0986		1.7743	1.7716	2.8141	3.1370	3.8322	2.6510	2.1883	3.0845
H9	4.1239	4.6786	4.7786	2.7742	3.0686	2.5099	1.0973	1.7743		1.7729	3.5020	3.7786	4.3502	3.8340	2.1926	2.5116
H10	4.6755	5.4835	5.0509	3.4944	3.7512	3.7291	1.0963	1.7716	1.7729		2.7812	2.5602	3.7772	3.1644	2.1887	2.5227
C11	3.0171	4.0229	2.8777	2.5507	2.8222	3.4868	2.5400	2.8141	3.5020	2.7812		1.0967	1.0958	1.0994	1.5401	2.1522
H12	4.0185	5.0204	3.9022	3.5077	3.8125	4.3236	2.7704	3.1370	3.7786	2.5602	1.0967		1.7688	1.7725	2.1869	2.5175
H13	2.7059	3.6937	2.3287	2.8137	3.2219	3.8032	3.4984	3.8322	4.3502	3.7772	1.0958	1.7688		1.7814	2.1886	2.4792
H14	3.3913	4.3479	3.0983	2.8137	2.6375	3.8104	2.8219	2.6510	3.8340	3.1644	1.0994	1.7725	1.7814		2.1883	3.0759
C15	2.5038	3.3717	2.8992	1.5444	2.1642	2.1594	1.5403	2.1883	2.1926	2.1887	1.5401	2.1869	2.1886	2.1883		1.0994
H16	2.6983	3.4718	3.2217	2.1366	3.0490	2.4508	2.1643	3.0845	2.5116	2.5227	2.1522	2.5175	2.4792	3.0759	1.0994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.330	N1	C4	H6	107.514
N1	C4	C15	112.655	H2	N1	H3	112.399
H2	N1	C4	115.689	H3	N1	C4	115.782
C4	C15	C7	110.305	C4	C15	C11	111.573
C4	C15	H16	106.619	H5	C4	H6	106.416
H5	C4	C15	108.172	H6	C4	C15	108.472
C7	C15	C11	111.090	C7	C15	H16	109.005
H8	C7	H9	107.809	H8	C7	H10	107.634
H8	C7	C15	110.938	H9	C7	H10	107.839
H9	C7	C15	111.356	H10	C7	C15	111.102
C11	C15	H16	108.091	H12	C11	H13	107.564
H12	C11	H14	107.638	H12	C11	C15	110.954
H13	C11	H14	108.492	H13	C11	C15	111.147
H14	C11	C15	110.903

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
1	N	-0.712
2	H	0.280
3	H	0.280
4	C	-0.098
5	H	0.100
6	H	0.127
7	C	-0.406
8	H	0.126
9	H	0.126
10	H	0.130
11	C	-0.411
12	H	0.130
13	H	0.135
14	H	0.121
15	C	-0.056
16	H	0.130

	x	y	z	Total
	-0.538	-0.273	0.962	1.135
CHELPG
AIM
ESP

	x	y	z
x	8.146	-0.013	0.124
y	-0.013	7.481	0.092
z	0.124	0.092	6.425

<r²>	151.829
(<r²>)^1/2	12.322

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-)