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	hartrees
Energy at 0K	-213.690815
Energy at 298.15K	-213.703422
Nuclear repulsion energy	194.097213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3637	3479	2.27
2	A	3546	3392	0.21
3	A	3134	2998	41.58
4	A	3133	2997	25.16
5	A	3122	2987	64.60
6	A	3118	2983	13.59
7	A	3085	2951	35.34
8	A	3057	2924	20.14
9	A	3046	2913	26.24
10	A	3040	2908	33.59
11	A	2953	2824	80.43
12	A	1659	1587	44.16
13	A	1514	1448	19.41
14	A	1503	1438	4.08
15	A	1500	1435	4.04
16	A	1490	1425	2.14
17	A	1484	1420	1.87
18	A	1426	1364	14.10
19	A	1409	1348	1.93
20	A	1398	1337	11.21
21	A	1366	1306	0.84
22	A	1338	1280	0.40
23	A	1304	1247	7.99
24	A	1223	1170	0.11
25	A	1194	1142	0.97
26	A	1167	1117	4.68
27	A	1101	1053	21.91
28	A	1087	1040	1.63
29	A	967	925	0.58
30	A	944	903	0.40
31	A	923	883	5.46
32	A	914	874	24.47
33	A	825	789	95.61
34	A	802	767	27.68
35	A	481	461	7.71
36	A	406	388	0.34
37	A	356	341	0.88
38	A	279	267	20.95
39	A	263	252	4.03
40	A	229	219	11.31
41	A	211	202	20.74
42	A	117	112	2.47

Atom	x (Å)	y (Å)	z (Å)
N1	-1.999	-0.031	-0.184
H2	-2.806	-0.597	0.049
H3	-2.116	0.859	0.286
C4	-0.766	-0.687	0.234
H5	-0.648	-0.746	1.331
H6	-0.799	-1.718	-0.133
C7	1.728	-0.780	0.026
H8	1.871	-0.796	1.112
H9	1.675	-1.817	-0.319
H10	2.619	-0.327	-0.417
C11	0.572	1.451	0.110
H12	1.471	1.926	-0.293
H13	-0.284	2.042	-0.227
H14	0.627	1.514	1.203
C15	0.470	-0.002	-0.347
H16	0.356	-0.010	-1.438

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0129	1.0136	1.4584	2.1529	2.0710	3.8073	4.1528	4.0872	4.6331	2.9822	3.9857	2.6905	3.3474	2.4746	2.6676
H2	1.0129		1.6286	2.0510	2.5152	2.3066	4.5380	4.8010	4.6588	5.4518	3.9509	4.9779	3.6604	4.1916	3.3533	3.5429
H3	1.0136	1.6286		2.0536	2.4139	2.9245	4.1870	4.3957	4.6796	4.9314	2.7581	3.7870	2.2399	2.9650	2.7980	3.1361
C4	1.4584	2.0510	2.0536		1.1048	1.0949	2.5041	2.7814	2.7457	3.4655	2.5251	3.4801	2.8091	2.7786	1.5279	2.1240
H5	2.1529	2.5152	2.4139	1.1048		1.7636	2.7108	2.5290	3.0434	3.7287	2.7942	3.7774	3.2146	2.5976	2.1492	3.0357
H6	2.0710	2.3066	2.9245	1.0949	1.7636		2.7000	3.0869	2.4826	3.7011	3.4613	4.2966	3.7960	3.7764	2.1452	2.4398
C7	3.8073	4.5380	4.1870	2.5041	2.7108	2.7000		1.0957	1.0943	1.0935	2.5140	2.7370	3.4748	2.8037	1.5254	2.1489
H8	4.1528	4.8010	4.3957	2.7814	2.5290	3.0869	1.0957		1.7685	1.7658	2.7826	3.0895	3.8070	2.6257	2.1732	3.0686
H9	4.0872	4.6588	4.6796	2.7457	3.0434	2.4826	1.0943	1.7685		1.7674	3.4757	3.7492	4.3286	3.8093	2.1791	2.5016
H10	4.6331	5.4518	4.9314	3.4655	3.7287	3.7011	1.0935	1.7658	1.7674		2.7614	2.5312	3.7511	3.1593	2.1743	2.5026
C11	2.9822	3.9509	2.7581	2.5251	2.7942	3.4613	2.5140	2.7826	3.4757	2.7614		1.0937	1.0934	1.0967	1.5261	2.1392
H12	3.9857	4.9779	3.7870	3.4801	3.7774	4.2966	2.7370	3.0895	3.7492	2.5312	1.0937		1.7604	1.7665	2.1732	2.5113
H13	2.6905	3.6604	2.2399	2.8091	3.2146	3.7960	3.4748	3.8070	4.3286	3.7511	1.0934	1.7604		1.7759	2.1814	2.4667
H14	3.3474	4.1916	2.9650	2.7786	2.5976	3.7764	2.8037	2.6257	3.8093	3.1593	1.0967	1.7665	1.7759		2.1734	3.0610
C15	2.4746	3.3533	2.7980	1.5279	2.1492	2.1452	1.5254	2.1732	2.1791	2.1743	1.5261	2.1732	2.1814	2.1734		1.0969
H16	2.6676	3.5429	3.1361	2.1240	3.0357	2.4398	2.1489	3.0686	2.5016	2.5026	2.1392	2.5113	2.4667	3.0610	1.0969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.547	N1	C4	H6	107.561
N1	C4	C15	111.901	H2	N1	H3	106.958
H2	N1	C4	110.892	H3	N1	C4	111.073
C4	C15	C7	110.193	C4	C15	C11	111.550
C4	C15	H16	106.885	H5	C4	H6	106.595
H5	C4	C15	108.375	H6	C4	C15	108.626
C7	C15	C11	110.945	C7	C15	H16	108.963
H8	C7	H9	107.715	H8	C7	H10	107.530
H8	C7	C15	110.953	H9	C7	H10	107.780
H9	C7	C15	111.510	H10	C7	C15	111.174
C11	C15	H16	108.166	H12	C11	H13	107.198
H12	C11	H14	107.508	H12	C11	C15	111.025
H13	C11	H14	108.367	H13	C11	C15	111.702
H14	C11	C15	110.861

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

using model chemistry: B1B95/6-31+G**

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	-0.610
2	H	0.288
3	H	0.283
4	C	-0.354
5	H	0.132
6	H	0.143
7	C	-0.589
8	H	0.156
9	H	0.152
10	H	0.156
11	C	-0.597
12	H	0.157
13	H	0.155
14	H	0.156
15	C	0.208
16	H	0.164

	x	y	z	Total
	-0.140	-0.184	1.164	1.187
CHELPG
AIM
ESP

	x	y	z
x	9.269	-0.062	0.078
y	-0.062	8.598	-0.103
z	0.078	-0.103	7.828

<r²>	149.672
(<r²>)^1/2	12.234

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

using model chemistry: B1B95/6-31+G**

States and conformations

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