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	hartrees
Energy at 0K	-212.406571
Energy at 298.15K	-212.419573
HF Energy	-212.406571
Nuclear repulsion energy	194.360978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3814	3457	2.02
2	A	3740	3390	0.27
3	A	3221	2920	52.22
4	A	3214	2913	87.81
5	A	3210	2909	88.59
6	A	3199	2900	16.82
7	A	3187	2888	28.67
8	A	3158	2862	29.20
9	A	3151	2856	21.77
10	A	3145	2851	33.90
11	A	3085	2797	66.65
12	A	1796	1628	35.70
13	A	1635	1482	9.57
14	A	1628	1475	3.96
15	A	1621	1469	4.54
16	A	1611	1460	1.72
17	A	1604	1454	0.91
18	A	1562	1416	10.13
19	A	1540	1396	1.89
20	A	1529	1386	6.22
21	A	1492	1352	1.30
22	A	1460	1324	0.17
23	A	1424	1290	6.92
24	A	1327	1203	0.03
25	A	1288	1167	1.31
26	A	1263	1144	6.61
27	A	1162	1053	1.57
28	A	1156	1047	26.67
29	A	1036	939	0.19
30	A	1004	910	0.58
31	A	998	905	22.93
32	A	994	901	16.23
33	A	901	817	101.48
34	A	842	763	4.08
35	A	514	466	6.19
36	A	444	402	0.59
37	A	387	351	0.29
38	A	290	263	18.12
39	A	285	258	2.22
40	A	247	224	16.64
41	A	228	207	12.72
42	A	128	116	3.77

Atom	x (Å)	y (Å)	z (Å)
N1	-2.020	-0.011	-0.187
H2	-2.809	-0.575	0.049
H3	-2.150	0.854	0.293
C4	-0.786	-0.664	0.234
H5	-0.696	-0.720	1.319
H6	-0.831	-1.686	-0.124
C7	1.711	-0.816	0.026
H8	1.860	-0.840	1.101
H9	1.629	-1.841	-0.318
H10	2.603	-0.391	-0.418
C11	0.628	1.452	0.107
H12	1.540	1.882	-0.289
H13	-0.191	2.070	-0.235
H14	0.678	1.522	1.190
C15	0.471	-0.003	-0.340
H16	0.366	-0.011	-1.421

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		0.9977	0.9971	1.4585	2.1270	2.0551	3.8228	4.1710	4.0840	4.6448	3.0389	4.0328	2.7709	3.3955	2.4955	2.6860
H2	0.9977		1.5914	2.0334	2.4696	2.2750	4.5262	4.7928	4.6292	5.4354	3.9896	5.0056	3.7320	4.2262	3.3517	3.5434
H3	0.9971	1.5914		2.0419	2.3759	2.8920	4.2153	4.4273	4.6813	4.9652	2.8476	3.8745	2.3658	3.0423	2.8291	3.1644
C4	1.4585	2.0334	2.0419		1.0908	1.0836	2.5099	2.7895	2.7420	3.4620	2.5476	3.4875	2.8372	2.8000	1.5316	2.1189
H5	2.1270	2.4696	2.3759	1.0908		1.7420	2.7342	2.5679	3.0565	3.7432	2.8170	3.7886	3.2333	2.6331	2.1517	3.0228
H6	2.0551	2.2750	2.8920	1.0836	1.7420		2.6913	3.0754	2.4726	3.6826	3.4681	4.2871	3.8122	3.7816	2.1395	2.4337
C7	3.8228	4.5262	4.2153	2.5099	2.7342	2.6913		1.0853	1.0840	1.0834	2.5145	2.7216	3.4664	2.8089	1.5277	2.1331
H8	4.1710	4.7928	4.4273	2.7895	2.5679	3.0754	1.0853		1.7517	1.7492	2.7848	3.0725	3.8021	2.6424	2.1693	3.0456
H9	4.0840	4.6292	4.6813	2.7420	3.0565	2.4726	1.0840	1.7517		1.7496	3.4675	3.7237	4.3144	3.8064	2.1727	2.4819
H10	4.6448	5.4354	4.9652	3.4620	3.7432	3.6826	1.0834	1.7492	1.7496		2.7525	2.5130	3.7285	3.1548	2.1692	2.4814
C11	3.0389	3.9896	2.8476	2.5476	2.8170	3.4681	2.5145	2.7848	3.4675	2.7525		1.0835	1.0816	1.0864	1.5295	2.1310
H12	4.0328	5.0056	3.8745	3.4875	3.7886	4.2871	2.7216	3.0725	3.7237	2.5130	1.0835		1.7417	1.7492	2.1669	2.4977
H13	2.7709	3.7320	2.3658	2.8372	3.2333	3.8122	3.4664	3.8021	4.3144	3.7285	1.0816	1.7417		1.7570	2.1783	2.4589
H14	3.3955	4.2262	3.0423	2.8000	2.6331	3.7816	2.8089	2.6424	3.8064	3.1548	1.0864	1.7492	1.7570		2.1703	3.0437
C15	2.4955	3.3517	2.8291	1.5316	2.1517	2.1395	1.5277	2.1693	2.1727	2.1692	1.5295	2.1669	2.1783	2.1703		1.0856
H16	2.6860	3.5434	3.1644	2.1189	3.0228	2.4337	2.1331	3.0456	2.4819	2.4814	2.1310	2.4977	2.4589	3.0437	1.0856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	112.299	N1	C4	H6	106.962
N1	C4	C15	113.123	H2	N1	H3	105.831
H2	N1	C4	110.352	H3	N1	C4	111.121
C4	C15	C7	110.252	C4	C15	C11	112.660
C4	C15	H16	106.880	H5	C4	H6	106.478
H5	C4	C15	109.110	H6	C4	C15	108.571
C7	C15	C11	110.671	C7	C15	H16	108.231
H8	C7	H9	107.701	H8	C7	H10	107.517
H8	C7	C15	111.106	H9	C7	H10	107.654
H9	C7	C15	111.461	H10	C7	C15	111.215
C11	C15	H16	107.952	H12	C11	H13	107.111
H12	C11	H14	107.432	H12	C11	C15	110.893
H13	C11	H14	108.273	H13	C11	C15	111.937
H14	C11	C15	110.997

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

using model chemistry: HF/Def2TZVPP

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	-0.401
2	H	0.135
3	H	0.135
4	C	0.009
5	H	0.038
6	H	0.044
7	C	-0.212
8	H	0.047
9	H	0.057
10	H	0.058
11	C	-0.230
12	H	0.059
13	H	0.061
14	H	0.049
15	C	0.153
16	H	-0.002

	x	y	z	Total
	-0.170	-0.169	1.106	1.132
CHELPG
AIM
ESP

	x	y	z
x	8.935	-0.068	0.020
y	-0.068	8.309	-0.022
z	0.020	-0.022	7.337

<r²>	149.977
(<r²>)^1/2	12.247

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

using model chemistry: HF/Def2TZVPP

States and conformations

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