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	hartrees
Energy at 0K	-213.807883
Energy at 298.15K	-213.820544
Nuclear repulsion energy	194.085100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3620	3464	0.38
2	A	3542	3389	0.49
3	A	3126	2990	37.57
4	A	3123	2987	32.83
5	A	3114	2979	68.69
6	A	3108	2974	11.74
7	A	3076	2942	35.06
8	A	3049	2917	24.28
9	A	3041	2910	17.73
10	A	3036	2905	27.80
11	A	2945	2818	75.65
12	A	1666	1594	35.34
13	A	1519	1453	17.75
14	A	1507	1442	4.48
15	A	1504	1439	2.47
16	A	1494	1430	2.07
17	A	1488	1424	1.38
18	A	1434	1372	9.51
19	A	1413	1352	2.89
20	A	1402	1341	12.33
21	A	1376	1317	0.39
22	A	1350	1292	0.37
23	A	1313	1256	5.09
24	A	1237	1183	0.37
25	A	1203	1151	1.58
26	A	1175	1124	4.09
27	A	1104	1057	17.58
28	A	1096	1049	1.69
29	A	972	930	0.44
30	A	948	907	1.03
31	A	930	890	15.58
32	A	924	884	27.40
33	A	846	809	94.31
34	A	808	773	7.41
35	A	486	465	6.97
36	A	412	394	0.59
37	A	359	343	0.35
38	A	275	263	13.83
39	A	263	252	2.08
40	A	231	221	8.43
41	A	210	201	29.93
42	A	115	110	4.56

Atom	x (Å)	y (Å)	z (Å)
N1	-2.000	-0.025	-0.187
H2	-2.798	-0.608	0.031
H3	-2.131	0.837	0.328
C4	-0.769	-0.684	0.234
H5	-0.653	-0.749	1.331
H6	-0.799	-1.713	-0.136
C7	1.726	-0.784	0.026
H8	1.873	-0.802	1.111
H9	1.668	-1.820	-0.319
H10	2.617	-0.335	-0.419
C11	0.578	1.452	0.107
H12	1.473	1.925	-0.304
H13	-0.281	2.039	-0.225
H14	0.641	1.521	1.199
C15	0.471	-0.002	-0.343
H16	0.355	-0.012	-1.433

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0120	1.0124	1.4589	2.1549	2.0726	3.8094	4.1585	4.0864	4.6338	2.9859	3.9848	2.6863	3.3598	2.4760	2.6643
H2	1.0120		1.6187	2.0406	2.5118	2.2899	4.5277	4.7979	4.6407	5.4407	3.9556	4.9768	3.6616	4.2099	3.3453	3.5268
H3	1.0124	1.6187		2.0435	2.3881	2.9138	4.1953	4.3969	4.6811	4.9476	2.7870	3.8177	2.2749	2.9854	2.8149	3.1627
C4	1.4589	2.0406	2.0435		1.1043	1.0943	2.5059	2.7859	2.7453	3.4660	2.5279	3.4813	2.8037	2.7887	1.5280	2.1200
H5	2.1549	2.5118	2.3881	1.1043		1.7611	2.7137	2.5360	3.0424	3.7317	2.8026	3.7869	3.2139	2.6156	2.1501	3.0328
H6	2.0726	2.2899	2.9138	1.0943	1.7611		2.6956	3.0859	2.4762	3.6946	3.4600	4.2923	3.7884	3.7830	2.1409	2.4308
C7	3.8094	4.5277	4.1953	2.5059	2.7137	2.6956		1.0948	1.0933	1.0926	2.5154	2.7412	3.4733	2.8046	1.5252	2.1469
H8	4.1585	4.7979	4.3969	2.7859	2.5360	3.0859	1.0948		1.7670	1.7644	2.7869	3.0987	3.8077	2.6307	2.1733	3.0667
H9	4.0864	4.6407	4.6811	2.7453	3.0424	2.4762	1.0933	1.7670		1.7655	3.4753	3.7503	4.3244	3.8104	2.1775	2.4977
H10	4.6338	5.4407	4.9476	3.4660	3.7317	3.6946	1.0926	1.7644	1.7655		2.7620	2.5356	3.7513	3.1567	2.1737	2.5007
C11	2.9859	3.9556	2.7870	2.5279	2.8026	3.4600	2.5154	2.7869	3.4753	2.7620		1.0927	1.0922	1.0957	1.5258	2.1368
H12	3.9848	4.9768	3.8177	3.4813	3.7869	4.2923	2.7412	3.0987	3.7503	2.5356	1.0927		1.7595	1.7651	2.1721	2.5050
H13	2.6863	3.6616	2.2749	2.8037	3.2139	3.7884	3.4733	3.8077	4.3244	3.7513	1.0922	1.7595		1.7743	2.1778	2.4633
H14	3.3598	4.2099	2.9854	2.7887	2.6156	3.7830	2.8046	2.6307	3.8104	3.1567	1.0957	1.7651	1.7743		2.1738	3.0593
C15	2.4760	3.3453	2.8149	1.5280	2.1501	2.1409	1.5252	2.1733	2.1775	2.1737	1.5258	2.1721	2.1778	2.1738		1.0961
H16	2.6643	3.5268	3.1627	2.1200	3.0328	2.4308	2.1469	3.0667	2.4977	2.5007	2.1368	2.5050	2.4633	3.0593	1.0961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.709	N1	C4	H6	107.679
N1	C4	C15	111.960	H2	N1	H3	106.182
H2	N1	C4	110.033	H3	N1	C4	110.247
C4	C15	C7	110.317	C4	C15	C11	111.747
C4	C15	H16	106.625	H5	C4	H6	106.448
H5	C4	C15	108.458	H6	C4	C15	108.317
C7	C15	C11	111.061	C7	C15	H16	108.874
H8	C7	H9	107.709	H8	C7	H10	107.535
H8	C7	C15	111.027	H9	C7	H10	107.743
H9	C7	C15	111.455	H10	C7	C15	111.191
C11	C15	H16	108.050	H12	C11	H13	107.270
H12	C11	H14	107.521	H12	C11	C15	111.017
H13	C11	H14	108.376	H13	C11	C15	111.506
H14	C11	C15	110.978

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

using model chemistry: mPW1PW91/6-311G**

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	-0.479
2	H	0.198
3	H	0.196
4	C	-0.109
5	H	0.101
6	H	0.122
7	C	-0.309
8	H	0.113
9	H	0.118
10	H	0.122
11	C	-0.327
12	H	0.123
13	H	0.125
14	H	0.112
15	C	-0.243
16	H	0.138

	x	y	z	Total
	-0.292	-0.218	1.121	1.179
CHELPG
AIM
ESP

	x	y	z
x	8.956	-0.025	-0.027
y	-0.025	8.302	-0.005
z	-0.027	-0.005	7.218

<r²>	149.451
(<r²>)^1/2	12.225

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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