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	hartrees
Energy at 0K	-212.396631
Energy at 298.15K	-212.409639
Nuclear repulsion energy	194.308867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3819	3470	3.15
2	A	3745	3403	0.45
3	A	3216	2922	53.29
4	A	3210	2916	85.72
5	A	3205	2912	85.45
6	A	3195	2903	16.52
7	A	3182	2891	27.43
8	A	3152	2864	32.69
9	A	3147	2859	17.39
10	A	3141	2854	33.56
11	A	3082	2800	63.33
12	A	1794	1630	37.96
13	A	1636	1486	9.90
14	A	1628	1479	4.13
15	A	1621	1473	4.78
16	A	1611	1464	1.63
17	A	1604	1458	0.96
18	A	1561	1418	10.30
19	A	1539	1399	1.80
20	A	1528	1388	6.07
21	A	1490	1354	1.52
22	A	1458	1325	0.18
23	A	1422	1292	7.45
24	A	1324	1203	0.02
25	A	1286	1169	1.23
26	A	1261	1146	6.19
27	A	1160	1054	2.42
28	A	1156	1051	27.28
29	A	1035	940	0.23
30	A	1003	911	0.64
31	A	996	905	9.69
32	A	992	901	23.31
33	A	895	813	101.28
34	A	841	764	4.87
35	A	513	466	6.08
36	A	443	402	0.58
37	A	387	351	0.27
38	A	291	264	17.93
39	A	284	258	2.94
40	A	248	225	16.37
41	A	229	208	10.98
42	A	127	115	3.75

Atom	x (Å)	y (Å)	z (Å)
N1	-2.010	-0.024	-0.189
H2	-2.805	-0.580	0.042
H3	-2.137	0.867	0.242
C4	-0.779	-0.666	0.245
H5	-0.682	-0.699	1.333
H6	-0.814	-1.695	-0.095
C7	1.714	-0.808	0.020
H8	1.867	-0.835	1.095
H9	1.637	-1.832	-0.329
H10	2.601	-0.373	-0.427
C11	0.612	1.452	0.111
H12	1.510	1.896	-0.305
H13	-0.225	2.059	-0.211
H14	0.684	1.518	1.193
C15	0.466	-0.002	-0.341
H16	0.352	-0.009	-1.421

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		0.9976	0.9974	1.4546	2.1292	2.0573	3.8107	4.1630	4.0725	4.6294	3.0233	4.0103	2.7426	3.3974	2.4807	2.6640
H2	0.9976		1.6057	2.0382	2.4875	2.2867	4.5247	4.7957	4.6299	5.4299	3.9760	4.9865	3.6988	4.2307	3.3442	3.5265
H3	0.9974	1.6057		2.0476	2.3991	2.9028	4.2049	4.4328	4.6744	4.9423	2.8136	3.8282	2.2979	3.0472	2.8056	3.1191
C4	1.4546	2.0382	2.0476		1.0921	1.0843	2.5069	2.7836	2.7433	3.4582	2.5372	3.4789	2.8178	2.7941	1.5285	2.1190
H5	2.1292	2.4875	2.3991	1.0921		1.7455	2.7345	2.5636	3.0700	3.7389	2.7915	3.7707	3.1930	2.6074	2.1465	3.0219
H6	2.0573	2.2867	2.9028	1.0843	1.7455		2.6808	3.0557	2.4652	3.6762	3.4606	4.2819	3.8016	3.7713	2.1368	2.4421
C7	3.8107	4.5247	4.2049	2.5069	2.7345	2.6808		1.0861	1.0847	1.0841	2.5156	2.7310	3.4689	2.8015	1.5285	2.1376
H8	4.1630	4.7957	4.4328	2.7836	2.5636	3.0557	1.0861		1.7537	1.7512	2.7873	3.0890	3.8017	2.6350	2.1716	3.0505
H9	4.0725	4.6299	4.6744	2.7433	3.0700	2.4652	1.0847	1.7537		1.7517	3.4681	3.7303	4.3155	3.8013	2.1726	2.4836
H10	4.6294	5.4299	4.9423	3.4582	3.7389	3.6762	1.0841	1.7512	1.7517		2.7517	2.5203	3.7345	3.1422	2.1679	2.4852
C11	3.0233	3.9760	2.8136	2.5372	2.7915	3.4606	2.5156	2.7873	3.4681	2.7517		1.0843	1.0833	1.0868	1.5291	2.1326
H12	4.0103	4.9865	3.8282	3.4789	3.7707	4.2819	2.7310	3.0890	3.7303	2.5203	1.0843		1.7452	1.7520	2.1657	2.4925
H13	2.7426	3.6988	2.2979	2.8178	3.1930	3.8016	3.4689	3.8017	4.3155	3.7345	1.0833	1.7452		1.7579	2.1777	2.4647
H14	3.3974	4.2307	3.0472	2.7941	2.6074	3.7713	2.8015	2.6350	3.8013	3.1422	1.0868	1.7520	1.7579		2.1705	3.0458
C15	2.4807	3.3442	2.8056	1.5285	2.1465	2.1368	1.5285	2.1716	2.1726	2.1679	1.5291	2.1657	2.1777	2.1705		1.0863
H16	2.6640	3.5265	3.1191	2.1190	3.0219	2.4421	2.1376	3.0505	2.4836	2.4852	2.1326	2.4925	2.4647	3.0458	1.0863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	112.681	N1	C4	H6	107.357
N1	C4	C15	112.507	H2	N1	H3	107.194
H2	N1	C4	111.073	H3	N1	C4	111.898
C4	C15	C7	110.185	C4	C15	C11	112.163
C4	C15	H16	107.059	H5	C4	H6	106.652
H5	C4	C15	108.847	H6	C4	C15	108.545
C7	C15	C11	110.726	C7	C15	H16	108.490
H8	C7	H9	107.776	H8	C7	H10	107.596
H8	C7	C15	111.187	H9	C7	H10	107.741
H9	C7	C15	111.358	H10	C7	C15	111.009
C11	C15	H16	108.059	H12	C11	H13	107.243
H12	C11	H14	107.606	H12	C11	C15	110.783
H13	C11	H14	108.201	H13	C11	C15	111.808
H14	C11	C15	111.016

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.913
2	H	0.169
3	H	0.173
4	C	0.186
5	H	0.117
6	H	0.110
7	C	-0.376
8	H	0.136
9	H	0.121
10	H	0.122
11	C	-0.403
12	H	0.121
13	H	0.125
14	H	0.133
15	C	0.087
16	H	0.093

	x	y	z	Total
	-0.115	-0.161	1.117	1.135
CHELPG
AIM
ESP

	x	y	z
x	9.119	-0.088	0.047
y	-0.088	8.453	-0.047
z	0.047	-0.047	7.560

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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