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	hartrees
Energy at 0K	-213.767342
Energy at 298.15K	-213.779776
Nuclear repulsion energy	191.934385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3533	0.76
2	A	3555	3417	0.35
3	A	3124	3003	64.39
4	A	3121	3000	87.06
5	A	3116	2995	79.92
6	A	3107	2986	14.30
7	A	3081	2961	39.12
8	A	3053	2935	14.07
9	A	3027	2910	29.48
10	A	3023	2906	43.01
11	A	2936	2822	98.48
12	A	1686	1621	45.25
13	A	1537	1478	25.16
14	A	1526	1467	7.47
15	A	1524	1465	1.43
16	A	1517	1458	4.08
17	A	1511	1452	2.06
18	A	1441	1385	20.70
19	A	1421	1366	12.22
20	A	1419	1363	6.60
21	A	1384	1330	2.41
22	A	1344	1292	0.40
23	A	1320	1269	6.15
24	A	1232	1184	1.30
25	A	1207	1161	3.43
26	A	1172	1126	5.60
27	A	1104	1061	30.90
28	A	1083	1041	3.70
29	A	979	941	0.49
30	A	945	908	2.43
31	A	938	902	1.01
32	A	909	874	6.94
33	A	798	767	8.06
34	A	612	588	231.37
35	A	481	462	13.65
36	A	413	397	0.45
37	A	360	346	0.06
38	A	266	256	5.19
39	A	250	240	12.03
40	A	213	205	16.66
41	A	192	185	31.51
42	A	118	114	3.14

Atom	x (Å)	y (Å)	z (Å)
N1	-2.029	-0.032	-0.161
H2	-2.859	-0.615	-0.108
H3	-2.182	0.892	0.234
C4	-0.775	-0.688	0.252
H5	-0.650	-0.736	1.354
H6	-0.811	-1.726	-0.108
C7	1.748	-0.798	0.018
H8	1.899	-0.816	1.108
H9	1.685	-1.838	-0.331
H10	2.639	-0.344	-0.434
C11	0.594	1.469	0.109
H12	1.497	1.936	-0.307
H13	-0.266	2.065	-0.224
H14	0.659	1.534	1.206
C15	0.475	-0.003	-0.349
H16	0.348	-0.013	-1.442

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0155	1.0158	1.4747	2.1668	2.0872	3.8581	4.2022	4.1335	4.6872	3.0338	4.0402	2.7400	3.3979	2.5112	2.7007
H2	1.0155		1.6868	2.1155	2.6518	2.3291	4.6116	4.9148	4.7103	5.5143	4.0384	5.0512	3.7306	4.3266	3.3977	3.5250
H3	1.0158	1.6868		2.1157	2.5005	2.9744	4.2833	4.5100	4.7671	5.0224	2.8383	3.8624	2.2932	3.0711	2.8636	3.1674
C4	1.4747	2.1155	2.1157		1.1099	1.0988	2.5362	2.8108	2.7775	3.5001	2.5587	3.5154	2.8397	2.8111	1.5474	2.1421
H5	2.1668	2.6518	2.5005	1.1099		1.7730	2.7452	2.5621	3.0829	3.7645	2.8207	3.8081	3.2372	2.6239	2.1687	3.0554
H6	2.0872	2.3291	2.9744	1.0988	1.7730		2.7248	3.1064	2.5084	3.7310	3.4963	4.3323	3.8309	3.8090	2.1633	2.4608
C7	3.8581	4.6116	4.2833	2.5362	2.7452	2.7248		1.1000	1.0990	1.0981	2.5449	2.7639	3.5080	2.8335	1.5453	2.1692
H8	4.2022	4.9148	4.5100	2.8108	2.5621	3.1064	1.1000		1.7774	1.7746	2.8148	3.1200	3.8418	2.6586	2.1940	3.0902
H9	4.1335	4.7103	4.7671	2.7775	3.0829	2.5084	1.0990	1.7774		1.7755	3.5096	3.7780	4.3641	3.8443	2.1984	2.5197
H10	4.6872	5.5143	5.0224	3.5001	3.7645	3.7310	1.0981	1.7746	1.7755		2.7870	2.5533	3.7799	3.1839	2.1932	2.5245
C11	3.0338	4.0384	2.8383	2.5587	2.8207	3.4963	2.5449	2.8148	3.5096	2.7870		1.0982	1.0975	1.1006	1.5456	2.1590
H12	4.0402	5.0512	3.8624	3.5154	3.8081	4.3323	2.7639	3.1200	3.7780	2.5533	1.0982		1.7693	1.7749	2.1914	2.5307
H13	2.7400	3.7306	2.2932	2.8397	3.2372	3.8309	3.5080	3.8418	4.3641	3.7799	1.0975	1.7693		1.7837	2.1994	2.4856
H14	3.3979	4.3266	3.0711	2.8111	2.6239	3.8090	2.8335	2.6586	3.8443	3.1839	1.1006	1.7749	1.7837		2.1934	3.0819
C15	2.5112	3.3977	2.8636	1.5474	2.1687	2.1633	1.5453	2.1940	2.1984	2.1932	1.5456	2.1914	2.1994	2.1934		1.1000
H16	2.7007	3.5250	3.1674	2.1421	3.0554	2.4608	2.1692	3.0902	2.5197	2.5245	2.1590	2.5307	2.4856	3.0819	1.1000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.183	N1	C4	H6	107.498
N1	C4	C15	112.372	H2	N1	H3	112.278
H2	N1	C4	115.080	H3	N1	C4	115.076
C4	C15	C7	110.184	C4	C15	C11	111.639
C4	C15	H16	106.809	H5	C4	H6	106.787
H5	C4	C15	108.274	H6	C4	C15	108.485
C7	C15	C11	110.849	C7	C15	H16	109.014
H8	C7	H9	107.857	H8	C7	H10	107.672
H8	C7	C15	110.953	H9	C7	H10	107.829
H9	C7	C15	111.364	H10	C7	C15	111.006
C11	C15	H16	108.210	H12	C11	H13	107.369
H12	C11	H14	107.647	H12	C11	C15	110.837
H13	C11	H14	108.474	H13	C11	C15	111.508
H14	C11	C15	110.849

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

using model chemistry: B3LYP/LANL2DZ

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	-0.599
2	H	0.267
3	H	0.261
4	C	-0.343
5	H	0.159
6	H	0.189
7	C	-0.665
8	H	0.187
9	H	0.195
10	H	0.198
11	C	-0.674
12	H	0.199
13	H	0.204
14	H	0.184
15	C	0.049
16	H	0.189

	x	y	z	Total
	-0.363	-0.213	1.054	1.135
CHELPG
AIM
ESP

	x	y	z
x	8.121	-0.023	0.133
y	-0.023	7.481	0.021
z	0.133	0.021	6.317

<r²>	152.421
(<r²>)^1/2	12.346

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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