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	hartrees
Energy at 0K	-212.229826
Energy at 298.15K	-212.242662
Nuclear repulsion energy	193.810741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3923	3542	6.28
2	A	3808	3438	1.56
3	A	3264	2947	45.13
4	A	3252	2936	87.95
5	A	3246	2931	85.81
6	A	3236	2922	17.99
7	A	3223	2910	26.54
8	A	3194	2884	14.50
9	A	3178	2870	33.98
10	A	3172	2864	38.38
11	A	3107	2805	74.85
12	A	1849	1669	44.62
13	A	1674	1512	13.62
14	A	1665	1503	1.55
15	A	1661	1499	5.29
16	A	1653	1492	2.73
17	A	1647	1487	1.00
18	A	1586	1432	14.46
19	A	1564	1412	7.03
20	A	1559	1407	4.08
21	A	1521	1374	4.04
22	A	1482	1338	0.17
23	A	1459	1318	7.71
24	A	1351	1220	0.09
25	A	1315	1188	2.33
26	A	1270	1147	5.52
27	A	1182	1067	30.13
28	A	1166	1053	7.33
29	A	1063	959	0.30
30	A	1035	934	1.52
31	A	1009	911	0.78
32	A	979	884	6.23
33	A	855	772	8.52
34	A	643	581	279.11
35	A	525	474	15.86
36	A	453	409	0.52
37	A	393	355	0.15
38	A	290	261	1.78
39	A	276	249	3.50
40	A	237	214	1.21
41	A	172	155	47.68
42	A	133	120	5.21

Atom	x (Å)	y (Å)	z (Å)
N1	-2.010	-0.027	-0.146
H2	-2.804	-0.615	-0.255
H3	-2.224	0.842	0.287
C4	-0.772	-0.676	0.257
H5	-0.658	-0.719	1.342
H6	-0.812	-1.702	-0.092
C7	1.733	-0.796	0.019
H8	1.887	-0.812	1.094
H9	1.666	-1.824	-0.323
H10	2.613	-0.353	-0.434
C11	0.596	1.459	0.101
H12	1.482	1.917	-0.326
H13	-0.259	2.042	-0.218
H14	0.676	1.530	1.183
C15	0.470	-0.004	-0.344
H16	0.343	-0.019	-1.423

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		0.9938	0.9941	1.4541	2.1266	2.0594	3.8239	4.1643	4.0952	4.6432	3.0096	4.0003	2.7117	3.3770	2.4874	2.6770
H2	0.9938		1.6586	2.0960	2.6773	2.2748	4.5482	4.8854	4.6311	5.4261	3.9979	4.9780	3.6793	4.3332	3.3312	3.4092
H3	0.9941	1.6586		2.1002	2.4502	2.9334	4.2902	4.5043	4.7549	5.0342	2.8925	3.9068	2.3574	3.1124	2.8927	3.2021
C4	1.4541	2.0960	2.1002		1.0926	1.0842	2.5189	2.7916	2.7568	3.4701	2.5399	3.4846	2.8066	2.7963	1.5347	2.1207
H5	2.1266	2.6773	2.4502	1.0926		1.7449	2.7337	2.5593	3.0654	3.7404	2.8030	3.7831	3.1971	2.6198	2.1516	3.0234
H6	2.0594	2.2748	2.9334	1.0842	1.7449		2.7035	3.0798	2.4922	3.6971	3.4652	4.2911	3.7869	3.7790	2.1426	2.4374
C7	3.8239	4.5482	4.2902	2.5189	2.7337	2.7035		1.0864	1.0854	1.0845	2.5259	2.7461	3.4751	2.8069	1.5343	2.1475
H8	4.1643	4.8854	4.5043	2.7916	2.5593	3.0798	1.0864		1.7554	1.7526	2.7942	3.1026	3.8045	2.6376	2.1752	3.0574
H9	4.0952	4.6311	4.7549	2.7568	3.0654	2.4922	1.0854	1.7554		1.7525	3.4783	3.7454	4.3201	3.8070	2.1783	2.4934
H10	4.6432	5.4261	5.0342	3.4701	3.7404	3.6971	1.0845	1.7526	1.7525		2.7636	2.5389	3.7462	3.1482	2.1736	2.4983
C11	3.0096	3.9979	2.8925	2.5399	2.8030	3.4652	2.5259	2.7942	3.4783	2.7636		1.0849	1.0833	1.0872	1.5337	2.1374
H12	4.0003	4.9780	3.9068	3.4846	3.7831	4.2911	2.7461	3.1026	3.7454	2.5389	1.0849		1.7485	1.7535	2.1712	2.4995
H13	2.7117	3.6793	2.3574	2.8066	3.1971	3.7869	3.4751	3.8045	4.3201	3.7462	1.0833	1.7485		1.7608	2.1755	2.4621
H14	3.3770	4.3332	3.1124	2.7963	2.6198	3.7790	2.8069	2.6376	3.8070	3.1482	1.0872	1.7535	1.7608		2.1739	3.0493
C15	2.4874	3.3312	2.8927	1.5347	2.1516	2.1426	1.5343	2.1752	2.1783	2.1736	1.5337	2.1712	2.1755	2.1739		1.0861
H16	2.6770	3.4092	3.2021	2.1207	3.0234	2.4374	2.1475	3.0574	2.4934	2.4983	2.1374	2.4995	2.4621	3.0493	1.0861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	112.469	N1	C4	H6	107.558
N1	C4	C15	112.629	H2	N1	H3	113.096
H2	N1	C4	116.537	H3	N1	C4	116.903
C4	C15	C7	110.321	C4	C15	C11	111.742
C4	C15	H16	106.781	H5	C4	H6	106.569
H5	C4	C15	108.790	H6	C4	C15	108.576
C7	C15	C11	110.837	C7	C15	H16	108.879
H8	C7	H9	107.855	H8	C7	H10	107.661
H8	C7	C15	111.047	H9	C7	H10	107.730
H9	C7	C15	111.354	H10	C7	C15	111.030
C11	C15	H16	108.133	H12	C11	H13	107.493
H12	C11	H14	107.667	H12	C11	C15	110.859
H13	C11	H14	108.432	H13	C11	C15	111.301
H14	C11	C15	110.940

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

using model chemistry: HF/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
1	N	-0.874	-1.345
2	H	0.325	0.468
3	H	0.324	0.464
4	C	-0.066	0.618
5	H	0.128	-0.112
6	H	0.155	-0.058
7	C	-0.451	-0.388
8	H	0.145	0.063
9	H	0.148	0.063
10	H	0.152	0.107
11	C	-0.452	-0.093
12	H	0.152	0.016
13	H	0.159	0.005
14	H	0.139	0.012
15	C	-0.152	0.218
16	H	0.168	-0.039

	x	y	z	Total
	-0.462	-0.344	0.939	1.102
CHELPG	-0.487	-0.331	0.950	1.117
AIM
ESP

	x	y	z
x	7.606	-0.025	0.123
y	-0.025	7.115	0.118
z	0.123	0.118	6.198

<r²>	150.679
(<r²>)^1/2	12.275

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

using model chemistry: HF/6-31G

States and conformations

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