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	hartrees
Energy at 0K	-212.402444
Energy at 298.15K	-212.415459
Nuclear repulsion energy	194.338110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3811	3469	2.97
2	A	3737	3402	0.48
3	A	3218	2929	53.16
4	A	3211	2924	85.87
5	A	3207	2920	87.16
6	A	3196	2910	17.23
7	A	3184	2899	27.00
8	A	3155	2872	29.93
9	A	3149	2866	20.83
10	A	3142	2861	33.54
11	A	3083	2807	64.05
12	A	1796	1635	36.74
13	A	1635	1488	9.80
14	A	1627	1481	3.66
15	A	1620	1475	4.58
16	A	1611	1466	1.58
17	A	1604	1460	0.92
18	A	1561	1421	10.27
19	A	1540	1402	1.85
20	A	1528	1391	6.01
21	A	1492	1358	1.46
22	A	1460	1329	0.18
23	A	1423	1295	7.64
24	A	1326	1207	0.01
25	A	1288	1172	1.19
26	A	1262	1149	6.15
27	A	1162	1058	1.53
28	A	1155	1051	28.12
29	A	1036	943	0.23
30	A	1004	914	0.70
31	A	997	907	9.95
32	A	993	904	22.52
33	A	896	815	99.08
34	A	842	766	4.62
35	A	514	468	5.99
36	A	444	404	0.59
37	A	387	352	0.25
38	A	290	264	16.54
39	A	283	258	3.76
40	A	247	225	16.36
41	A	228	207	11.28
42	A	127	116	3.72

Atom	x (Å)	y (Å)	z (Å)
N1	-2.010	-0.024	-0.189
H2	-2.805	-0.580	0.040
H3	-2.137	0.866	0.243
C4	-0.779	-0.666	0.245
H5	-0.682	-0.700	1.332
H6	-0.813	-1.694	-0.096
C7	1.714	-0.808	0.020
H8	1.867	-0.835	1.094
H9	1.636	-1.832	-0.329
H10	2.600	-0.373	-0.427
C11	0.612	1.451	0.111
H12	1.510	1.895	-0.305
H13	-0.225	2.058	-0.211
H14	0.684	1.518	1.193
C15	0.467	-0.002	-0.341
H16	0.353	-0.009	-1.420

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		0.9971	0.9970	1.4548	2.1290	2.0570	3.8108	4.1630	4.0721	4.6292	3.0232	4.0100	2.7421	3.3970	2.4811	2.6644
H2	0.9971		1.6057	2.0379	2.4872	2.2857	4.5239	4.7953	4.6285	5.4288	3.9757	4.9858	3.6984	4.2306	3.3437	3.5257
H3	0.9970	1.6057		2.0477	2.3991	2.9022	4.2049	4.4327	4.6738	4.9422	2.8141	3.8286	2.2985	3.0470	2.8060	3.1196
C4	1.4548	2.0379	2.0477		1.0917	1.0839	2.5065	2.7834	2.7423	3.4574	2.5370	3.4783	2.8173	2.7941	1.5281	2.1181
H5	2.1290	2.4872	2.3991	1.0917		1.7450	2.7338	2.5634	3.0685	3.7382	2.7921	3.7708	3.1935	2.6086	2.1458	3.0207
H6	2.0570	2.2857	2.9022	1.0839	1.7450		2.6803	3.0558	2.4644	3.6752	3.4599	4.2806	3.8002	3.7712	2.1360	2.4403
C7	3.8108	4.5239	4.2049	2.5065	2.7338	2.6803		1.0859	1.0845	1.0839	2.5154	2.7303	3.4683	2.8016	1.5280	2.1365
H8	4.1630	4.7953	4.4327	2.7834	2.5634	3.0558	1.0859		1.7535	1.7510	2.7873	3.0886	3.8015	2.6355	2.1710	3.0494
H9	4.0721	4.6285	4.6738	2.7423	3.0685	2.4644	1.0845	1.7535		1.7516	3.4674	3.7293	4.3143	3.8010	2.1719	2.4822
H10	4.6292	5.4288	4.9422	3.4574	3.7382	3.6752	1.0839	1.7510	1.7516		2.7512	2.5194	3.7336	3.1420	2.1672	2.4839
C11	3.0232	3.9757	2.8141	2.5370	2.7921	3.4599	2.5154	2.7873	3.4674	2.7512		1.0841	1.0831	1.0867	1.5286	2.1315
H12	4.0100	4.9858	3.8286	3.4783	3.7708	4.2806	2.7303	3.0886	3.7293	2.5194	1.0841		1.7451	1.7518	2.1650	2.4912
H13	2.7421	3.6984	2.2985	2.8173	3.1935	3.8002	3.4683	3.8015	4.3143	3.7336	1.0831	1.7451		1.7577	2.1771	2.4635
H14	3.3970	4.2306	3.0470	2.7941	2.6086	3.7712	2.8016	2.6355	3.8010	3.1420	1.0867	1.7518	1.7577		2.1699	3.0446
C15	2.4811	3.3437	2.8060	1.5281	2.1458	2.1360	1.5280	2.1710	2.1719	2.1672	1.5286	2.1650	2.1771	2.1699		1.0859
H16	2.6644	3.5257	3.1196	2.1181	3.0207	2.4403	2.1365	3.0494	2.4822	2.4839	2.1315	2.4912	2.4635	3.0446	1.0859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	112.671	N1	C4	H6	107.339
N1	C4	C15	112.539	H2	N1	H3	107.257
H2	N1	C4	111.057	H3	N1	C4	111.909
C4	C15	C7	110.201	C4	C15	C11	112.195
C4	C15	H16	107.037	H5	C4	H6	106.661
H5	C4	C15	108.846	H6	C4	C15	108.532
C7	C15	C11	110.758	C7	C15	H16	108.459
H8	C7	H9	107.783	H8	C7	H10	107.604
H8	C7	C15	111.180	H9	C7	H10	107.759
H9	C7	C15	111.344	H10	C7	C15	111.000
C11	C15	H16	108.027	H12	C11	H13	107.263
H12	C11	H14	107.612	H12	C11	C15	110.770
H13	C11	H14	108.208	H13	C11	C15	111.799
H14	C11	C15	111.008

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.622
2	H	0.060
3	H	0.089
4	C	-0.181
5	H	0.263
6	H	0.313
7	C	-1.071
8	H	0.268
9	H	0.262
10	H	0.262
11	C	-1.084
12	H	0.267
13	H	0.285
14	H	0.265
15	C	0.239
16	H	0.385

	x	y	z	Total
	-0.117	-0.164	1.108	1.126
CHELPG
AIM
ESP

	x	y	z
x	9.226	-0.096	0.049
y	-0.096	8.553	-0.046
z	0.049	-0.046	7.674

<r²>	150.081
(<r²>)^1/2	12.251

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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