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	hartrees
Energy at 0K	-212.329462
Energy at 298.15K	-212.341952
Nuclear repulsion energy	192.006589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3407	3376	1.57
2	A	3310	3280	5.15
3	A	3055	3027	23.34
4	A	3049	3021	46.71
5	A	3042	3015	42.15
6	A	3035	3007	13.17
7	A	3007	2979	22.73
8	A	2993	2966	6.66
9	A	2969	2942	20.25
10	A	2963	2936	24.53
11	A	2837	2811	82.90
12	A	1670	1655	18.44
13	A	1535	1521	18.54
14	A	1521	1507	5.97
15	A	1511	1498	3.00
16	A	1508	1494	0.97
17	A	1494	1481	1.05
18	A	1412	1399	14.64
19	A	1386	1373	10.55
20	A	1376	1364	2.73
21	A	1362	1349	6.26
22	A	1331	1319	2.48
23	A	1293	1282	5.86
24	A	1226	1215	1.12
25	A	1181	1170	4.35
26	A	1146	1135	4.30
27	A	1070	1060	5.08
28	A	1056	1046	9.97
29	A	966	957	0.28
30	A	931	923	2.95
31	A	914	906	1.72
32	A	885	877	4.16
33	A	789	782	7.42
34	A	680	673	167.73
35	A	475	471	11.39
36	A	404	401	0.85
37	A	354	351	1.03
38	A	296	294	7.55
39	A	257	255	1.97
40	A	233	231	0.69
41	A	188	186	53.01
42	A	108	107	12.20

Atom	x (Å)	y (Å)	z (Å)
N1	-2.008	-0.027	-0.166
H2	-2.820	-0.664	-0.111
H3	-2.190	0.787	0.445
C4	-0.753	-0.719	0.233
H5	-0.597	-0.808	1.337
H6	-0.791	-1.746	-0.177
C7	1.769	-0.754	0.037
H8	1.879	-0.757	1.138
H9	1.741	-1.803	-0.312
H10	2.661	-0.267	-0.396
C11	0.532	1.468	0.104
H12	1.409	1.987	-0.322
H13	-0.379	1.998	-0.227
H14	0.603	1.516	1.208
C15	0.482	-0.002	-0.366
H16	0.361	-0.018	-1.465

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0337	1.0338	1.4880	2.2049	2.1059	3.8522	4.1645	4.1515	4.6814	2.9599	3.9701	2.5995	3.3302	2.4986	2.7025
H2	1.0337		1.6767	2.0965	2.6572	2.3003	4.5930	4.8632	4.7061	5.5035	3.9788	4.9966	3.6137	4.2678	3.3780	3.5180
H3	1.0338	1.6767		2.0926	2.4248	2.9593	4.2682	4.4068	4.7682	5.0354	2.8266	3.8711	2.2798	2.9863	2.9019	3.2873
C4	1.4880	2.0965	2.0926		1.1185	1.1059	2.5301	2.7834	2.7735	3.5010	2.5401	3.5083	2.7806	2.7906	1.5485	2.1486
H5	2.2049	2.6572	2.4248	1.1185		1.7907	2.6999	2.4839	3.0286	3.7296	2.8244	3.8199	3.2196	2.6192	2.1706	3.0648
H6	2.1059	2.3003	2.9593	1.1059	1.7907		2.7544	3.1364	2.5371	3.7624	3.4871	4.3359	3.7662	3.8082	2.1675	2.4442
C7	3.8522	4.5930	4.2682	2.5301	2.6999	2.7544		1.1066	1.1058	1.1046	2.5443	2.7879	3.5006	2.8076	1.5439	2.1864
H8	4.1645	4.8632	4.4068	2.7834	2.4839	3.1364	1.1066		1.7931	1.7906	2.7991	3.1437	3.8141	2.6072	2.1866	3.1026
H9	4.1515	4.7061	4.7682	2.7735	3.0286	2.5371	1.1058	1.7931		1.7921	3.5122	3.8046	4.3526	3.8236	2.1979	2.5339
H10	4.6814	5.5035	5.0354	3.5010	3.7296	3.7624	1.1046	1.7906	1.7921		2.7922	2.5798	3.7948	3.1604	2.1953	2.5485
C11	2.9599	3.9788	2.8266	2.5401	2.8244	3.4871	2.5443	2.7991	3.5122	2.7922		1.1048	1.1041	1.1076	1.5442	2.1679
H12	3.9701	4.9966	3.8711	3.5083	3.8199	4.3359	2.7879	3.1437	3.8046	2.5798	1.1048		1.7908	1.7924	2.1952	2.5350
H13	2.5995	3.6137	2.2798	2.7806	3.2196	3.7662	3.5006	3.8141	4.3526	3.7948	1.1041	1.7908		1.8044	2.1816	2.4786
H14	3.3302	4.2678	2.9863	2.7906	2.6192	3.8082	2.8076	2.6072	3.8236	3.1604	1.1076	1.7924	1.8044		2.1899	3.0916
C15	2.4986	3.3780	2.9019	1.5485	2.1706	2.1675	1.5439	2.1866	2.1979	2.1953	1.5442	2.1952	2.1816	2.1899		1.1065
H16	2.7025	3.5180	3.2873	2.1486	3.0648	2.4442	2.1864	3.1026	2.5339	2.5485	2.1679	2.5350	2.4786	3.0916	1.1065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	114.805	N1	C4	H6	107.652
N1	C4	C15	110.734	H2	N1	H3	108.384
H2	N1	C4	111.209	H3	N1	C4	110.872
C4	C15	C7	109.802	C4	C15	C11	110.436
C4	C15	H16	106.869	H5	C4	H6	107.229
H5	C4	C15	107.867	H6	C4	C15	108.334
C7	C15	C11	110.951	C7	C15	H16	110.074
H8	C7	H9	108.287	H8	C7	H10	108.151
H8	C7	C15	110.075	H9	C7	H10	108.336
H9	C7	C15	111.015	H10	C7	C15	110.883
C11	C15	H16	108.615	H12	C11	H13	108.333
H12	C11	H14	108.220	H12	C11	C15	110.837
H13	C11	H14	109.343	H13	C11	C15	109.809
H14	C11	C15	110.252

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

using model chemistry: PBEPBE/3-21G

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	-0.645
2	H	0.266
3	H	0.267
4	C	-0.246
5	H	0.165
6	H	0.205
7	C	-0.576
8	H	0.193
9	H	0.195
10	H	0.200
11	C	-0.579
12	H	0.199
13	H	0.206
14	H	0.186
15	C	-0.248
16	H	0.214

	x	y	z	Total
	-0.577	-0.416	1.166	1.366
CHELPG
AIM
ESP

	x	y	z
x	8.140	0.022	0.078
y	0.022	7.344	0.122
z	0.078	0.122	6.236

<r²>	151.182
(<r²>)^1/2	12.296

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

using model chemistry: PBEPBE/3-21G

States and conformations

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