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	hartrees
Energy at 0K	-213.726636
Energy at 298.15K	-213.739219
Nuclear repulsion energy	194.435920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3604	3460	0.18
2	A	3525	3385	0.63
3	A	3118	2994	45.92
4	A	3117	2992	24.36
5	A	3107	2983	70.09
6	A	3102	2978	13.87
7	A	3069	2947	36.83
8	A	3044	2923	21.62
9	A	3035	2914	21.22
10	A	3028	2908	27.96
11	A	2935	2818	79.26
12	A	1652	1586	34.92
13	A	1509	1449	17.08
14	A	1499	1439	3.17
15	A	1496	1436	4.16
16	A	1485	1425	1.43
17	A	1481	1422	1.90
18	A	1424	1367	9.35
19	A	1403	1347	2.97
20	A	1391	1335	12.33
21	A	1366	1311	0.36
22	A	1341	1287	0.29
23	A	1304	1252	5.36
24	A	1228	1179	0.27
25	A	1195	1147	1.41
26	A	1167	1121	4.46
27	A	1098	1054	16.73
28	A	1089	1046	1.58
29	A	964	925	0.48
30	A	942	904	1.80
31	A	922	886	28.27
32	A	916	879	16.65
33	A	843	809	88.57
34	A	805	773	6.30
35	A	480	461	7.69
36	A	403	387	0.39
37	A	347	333	0.87
38	A	278	267	19.16
39	A	254	244	1.68
40	A	226	217	5.94
41	A	200	192	28.48
42	A	113	109	2.92

Atom	x (Å)	y (Å)	z (Å)
N1	-1.992	-0.029	-0.182
H2	-2.791	-0.610	0.042
H3	-2.111	0.828	0.345
C4	-0.760	-0.696	0.225
H5	-0.638	-0.776	1.319
H6	-0.791	-1.719	-0.159
C7	1.733	-0.768	0.032
H8	1.870	-0.780	1.117
H9	1.688	-1.805	-0.309
H10	2.621	-0.310	-0.408
C11	0.554	1.450	0.107
H12	1.448	1.936	-0.291
H13	-0.308	2.024	-0.237
H14	0.601	1.516	1.199
C15	0.472	-0.002	-0.348
H16	0.362	-0.012	-1.437

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0123	1.0129	1.4586	2.1552	2.0738	3.8033	4.1433	4.0880	4.6271	2.9592	3.9634	2.6560	3.3191	2.4698	2.6680
H2	1.0123		1.6185	2.0402	2.5087	2.2960	4.5261	4.7861	4.6486	5.4385	3.9290	4.9555	3.6300	4.1661	3.3415	3.5334
H3	1.0129	1.6185		2.0395	2.3850	2.9127	4.1732	4.3619	4.6677	4.9243	2.7473	3.7812	2.2406	2.9247	2.7997	3.1618
C4	1.4586	2.0402	2.0395		1.1037	1.0935	2.5017	2.7789	2.7403	3.4617	2.5201	3.4746	2.7961	2.7739	1.5260	2.1191
H5	2.1552	2.5087	2.3850	1.1037		1.7607	2.6973	2.5158	3.0197	3.7171	2.8010	3.7808	3.2200	2.6074	2.1464	3.0296
H6	2.0738	2.2960	2.9127	1.0935	1.7607		2.7038	3.0971	2.4848	3.7000	3.4538	4.2888	3.7754	3.7747	2.1402	2.4243
C7	3.8033	4.5261	4.1732	2.5017	2.6973	2.7038		1.0941	1.0926	1.0917	2.5128	2.7380	3.4687	2.8033	1.5231	2.1463
H8	4.1433	4.7861	4.3619	2.7789	2.5158	3.0971	1.0941		1.7658	1.7635	2.7796	3.0883	3.8002	2.6246	2.1691	3.0638
H9	4.0880	4.6486	4.6677	2.7403	3.0197	2.4848	1.0926	1.7658		1.7651	3.4718	3.7487	4.3185	3.8056	2.1749	2.4986
H10	4.6271	5.4385	4.9243	3.4617	3.7171	3.7000	1.0917	1.7635	1.7651		2.7627	2.5365	3.7490	3.1614	2.1717	2.5000
C11	2.9592	3.9290	2.7473	2.5201	2.8010	3.4538	2.5128	2.7796	3.4718	2.7627		1.0919	1.0915	1.0951	1.5238	2.1351
H12	3.9634	4.9555	3.7812	3.4746	3.7808	4.2888	2.7380	3.0883	3.7487	2.5365	1.0919		1.7591	1.7643	2.1707	2.5079
H13	2.6560	3.6300	2.2406	2.7961	3.2200	3.7754	3.4687	3.8002	4.3185	3.7490	1.0915	1.7591		1.7738	2.1738	2.4566
H14	3.3191	4.1661	2.9247	2.7739	2.6074	3.7747	2.8033	2.6246	3.8056	3.1614	1.0951	1.7643	1.7738		2.1705	3.0560
C15	2.4698	3.3415	2.7997	1.5260	2.1464	2.1402	1.5231	2.1691	2.1749	2.1717	1.5238	2.1707	2.1738	2.1705		1.0951
H16	2.6680	3.5334	3.1618	2.1191	3.0296	2.4243	2.1463	3.0638	2.4986	2.5000	2.1351	2.5079	2.4566	3.0560	1.0951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.792	N1	C4	H6	107.843
N1	C4	C15	111.666	H2	N1	H3	106.102
H2	N1	C4	110.005	H3	N1	C4	109.905
C4	C15	C7	110.262	C4	C15	C11	111.440
C4	C15	H16	106.739	H5	C4	H6	106.509
H5	C4	C15	108.340	H6	C4	C15	108.445
C7	C15	C11	111.115	C7	C15	H16	109.028
H8	C7	H9	107.711	H8	C7	H10	107.571
H8	C7	C15	110.886	H9	C7	H10	107.815
H9	C7	C15	111.446	H10	C7	C15	111.238
C11	C15	H16	108.106	H12	C11	H13	107.352
H12	C11	H14	107.551	H12	C11	C15	111.099
H13	C11	H14	108.427	H13	C11	C15	111.366
H14	C11	C15	110.884

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

using model chemistry: B1B95/6-311G**

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	-0.470
2	H	0.198
3	H	0.197
4	C	-0.127
5	H	0.104
6	H	0.126
7	C	-0.316
8	H	0.114
9	H	0.119
10	H	0.123
11	C	-0.337
12	H	0.124
13	H	0.127
14	H	0.114
15	C	-0.236
16	H	0.142

	x	y	z	Total
	-0.284	-0.229	1.101	1.160
CHELPG
AIM
ESP

	x	y	z
x	9.037	-0.020	-0.032
y	-0.020	8.374	-0.005
z	-0.032	-0.005	7.276

<r²>	148.804
(<r²>)^1/2	12.199

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

using model chemistry: B1B95/6-311G**

States and conformations

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