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	hartrees
Energy at 0K	-213.808640
Energy at 298.15K	-213.821229
HF Energy	-213.808640
Nuclear repulsion energy	193.060655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3529	3386	1.63
2	A	3446	3306	4.44
3	A	3115	2988	47.50
4	A	3112	2985	43.06
5	A	3104	2978	84.31
6	A	3099	2973	13.19
7	A	3069	2945	40.93
8	A	3043	2920	25.03
9	A	3037	2913	20.14
10	A	3032	2909	34.91
11	A	2933	2814	86.78
12	A	1704	1635	26.55
13	A	1556	1493	10.97
14	A	1546	1483	2.38
15	A	1540	1478	1.24
16	A	1534	1472	1.69
17	A	1528	1466	1.29
18	A	1456	1397	9.28
19	A	1436	1378	1.97
20	A	1429	1371	4.38
21	A	1391	1335	2.81
22	A	1362	1307	0.24
23	A	1323	1269	8.47
24	A	1243	1192	0.26
25	A	1206	1157	2.79
26	A	1184	1136	6.02
27	A	1092	1048	1.83
28	A	1081	1037	10.66
29	A	974	934	0.27
30	A	948	909	32.96
31	A	937	899	25.75
32	A	930	892	10.77
33	A	865	830	75.23
34	A	799	767	2.29
35	A	474	455	7.88
36	A	403	387	0.56
37	A	350	336	1.06
38	A	280	269	25.24
39	A	257	246	2.77
40	A	231	222	17.16
41	A	217	208	14.56
42	A	110	106	4.95

Atom	x (Å)	y (Å)	z (Å)
N1	-2.010	-0.026	-0.192
H2	-2.815	-0.606	0.039
H3	-2.134	0.851	0.311
C4	-0.774	-0.688	0.241
H5	-0.657	-0.748	1.341
H6	-0.809	-1.720	-0.127
C7	1.737	-0.790	0.024
H8	1.886	-0.808	1.112
H9	1.677	-1.829	-0.324
H10	2.627	-0.335	-0.426
C11	0.583	1.460	0.110
H12	1.482	1.930	-0.306
H13	-0.280	2.050	-0.221
H14	0.649	1.527	1.205
C15	0.470	-0.003	-0.346
H16	0.352	-0.011	-1.438

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0184	1.0185	1.4677	2.1682	2.0775	3.8299	4.1818	4.1063	4.6535	3.0038	4.0041	2.7027	3.3808	2.4853	2.6707
H2	1.0184		1.6308	2.0526	2.5240	2.3000	4.5550	4.8254	4.6692	5.4684	3.9770	5.0011	3.6807	4.2311	3.3621	3.5444
H3	1.0185	1.6308		2.0550	2.4080	2.9254	4.2142	4.4219	4.7021	4.9622	2.7919	3.8240	2.2716	3.0000	2.8186	3.1599
C4	1.4677	2.0526	2.0550		1.1076	1.0970	2.5217	2.8007	2.7617	3.4835	2.5436	3.4986	2.8200	2.8025	1.5368	2.1318
H5	2.1682	2.5240	2.4080	1.1076		1.7678	2.7326	2.5538	3.0641	3.7522	2.8157	3.8027	3.2264	2.6262	2.1618	3.0470
H6	2.0775	2.3000	2.9254	1.0970	1.7678		2.7148	3.1032	2.4965	3.7170	3.4797	4.3136	3.8085	3.8003	2.1530	2.4469
C7	3.8299	4.5550	4.2142	2.5217	2.7326	2.7148		1.0981	1.0971	1.0963	2.5301	2.7521	3.4918	2.8187	1.5364	2.1590
H8	4.1818	4.8254	4.4219	2.8007	2.5538	3.1032	1.0981		1.7736	1.7713	2.8011	3.1102	3.8256	2.6440	2.1858	3.0803
H9	4.1063	4.6692	4.7021	2.7617	3.0641	2.4965	1.0971	1.7736		1.7728	3.4931	3.7641	4.3458	3.8279	2.1889	2.5101
H10	4.6535	5.4684	4.9622	3.4835	3.7522	3.7170	1.0963	1.7713	1.7728		2.7732	2.5417	3.7663	3.1688	2.1839	2.5112
C11	3.0038	3.9770	2.7919	2.5436	2.8157	3.4797	2.5301	2.8011	3.4931	2.7732		1.0965	1.0962	1.0989	1.5362	2.1480
H12	4.0041	5.0011	3.8240	3.4986	3.8027	4.3136	2.7521	3.1102	3.7641	2.5417	1.0965		1.7678	1.7720	2.1819	2.5153
H13	2.7027	3.6807	2.2716	2.8200	3.2264	3.8085	3.4918	3.8256	4.3458	3.7663	1.0962	1.7678		1.7798	2.1891	2.4760
H14	3.3808	4.2311	3.0000	2.8025	2.6262	3.8003	2.8187	2.6440	3.8279	3.1688	1.0989	1.7720	1.7798		2.1853	3.0720
C15	2.4853	3.3621	2.8186	1.5368	2.1618	2.1530	1.5364	2.1858	2.1889	2.1839	1.5362	2.1819	2.1891	2.1853		1.0983
H16	2.6707	3.5444	3.1599	2.1318	3.0470	2.4469	2.1590	3.0803	2.5101	2.5112	2.1480	2.5153	2.4760	3.0720	1.0983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.959	N1	C4	H6	107.321
N1	C4	C15	111.605	H2	N1	H3	106.385
H2	N1	C4	109.998	H3	N1	C4	110.192
C4	C15	C7	110.282	C4	C15	C11	111.730
C4	C15	H16	106.817	H5	C4	H6	106.617
H5	C4	C15	108.581	H6	C4	C15	108.511
C7	C15	C11	110.858	C7	C15	H16	108.921
H8	C7	H9	107.798	H8	C7	H10	107.648
H8	C7	C15	111.038	H9	C7	H10	107.851
H9	C7	C15	111.350	H10	C7	C15	110.992
C11	C15	H16	108.086	H12	C11	H13	107.455
H12	C11	H14	107.638	H12	C11	C15	110.837
H13	C11	H14	108.354	H13	C11	C15	111.429
H14	C11	C15	110.970

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

using model chemistry: TPSSh/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	-0.740
2	H	0.305
3	H	0.304
4	C	-0.165
5	H	0.123
6	H	0.153
7	C	-0.483
8	H	0.150
9	H	0.154
10	H	0.156
11	C	-0.491
12	H	0.158
13	H	0.161
14	H	0.146
15	C	-0.091
16	H	0.160

	x	y	z	Total
	-0.217	-0.185	1.248	1.280
CHELPG
AIM
ESP

	x	y	z
x	8.400	-0.002	-0.016
y	-0.002	7.700	0.030
z	-0.016	0.030	6.624

<r²>	150.564
(<r²>)^1/2	12.270

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

using model chemistry: TPSSh/6-31G*

States and conformations

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