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	hartrees
Energy at 0K	-213.606593
Energy at 298.15K	-213.618992
Nuclear repulsion energy	190.896342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3534	3507	0.47
2	A	3423	3397	2.40
3	A	3036	3013	45.56
4	A	3031	3008	57.76
5	A	3024	3001	79.43
6	A	3017	2994	14.47
7	A	2989	2967	35.05
8	A	2958	2936	40.89
9	A	2954	2932	12.07
10	A	2949	2927	33.28
11	A	2817	2796	105.55
12	A	1664	1652	25.19
13	A	1521	1510	11.95
14	A	1511	1500	3.71
15	A	1504	1493	0.64
16	A	1502	1490	2.07
17	A	1495	1484	1.72
18	A	1425	1414	10.77
19	A	1402	1391	3.59
20	A	1392	1381	5.65
21	A	1364	1353	7.09
22	A	1329	1319	0.34
23	A	1303	1293	11.46
24	A	1213	1204	0.25
25	A	1177	1168	2.86
26	A	1142	1134	4.72
27	A	1063	1055	15.78
28	A	1051	1043	10.41
29	A	962	954	0.23
30	A	931	924	1.58
31	A	905	898	0.06
32	A	889	882	3.52
33	A	776	770	7.39
34	A	594	590	200.36
35	A	476	473	16.36
36	A	410	407	0.31
37	A	356	353	0.15
38	A	265	263	11.60
39	A	260	258	0.95
40	A	221	219	2.60
41	A	191	190	49.51
42	A	120	119	4.38

Atom	x (Å)	y (Å)	z (Å)
N1	-2.038	-0.027	-0.163
H2	-2.861	-0.632	-0.146
H3	-2.223	0.863	0.305
C4	-0.782	-0.690	0.251
H5	-0.651	-0.751	1.360
H6	-0.823	-1.730	-0.117
C7	1.758	-0.803	0.021
H8	1.906	-0.829	1.117
H9	1.696	-1.847	-0.336
H10	2.657	-0.345	-0.426
C11	0.597	1.479	0.105
H12	1.493	1.955	-0.329
H13	-0.281	2.064	-0.218
H14	0.680	1.550	1.207
C15	0.480	-0.002	-0.349
H16	0.354	-0.014	-1.448

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0218	1.0224	1.4793	2.1835	2.0928	3.8783	4.2229	4.1567	4.7128	3.0460	4.0523	2.7316	3.4277	2.5249	2.7155
H2	1.0218		1.6866	2.1172	2.6767	2.3151	4.6246	4.9347	4.7191	5.5322	4.0586	5.0678	3.7325	4.3736	3.4059	3.5236
H3	1.0224	1.6866		2.1193	2.4879	2.9774	4.3249	4.5357	4.8074	5.0807	2.8935	3.9253	2.3432	3.1170	2.9129	3.2387
C4	1.4793	2.1172	2.1193		1.1182	1.1048	2.5524	2.8270	2.7965	3.5217	2.5735	3.5364	2.8380	2.8401	1.5575	2.1531
H5	2.1835	2.6767	2.4879	1.1182		1.7810	2.7559	2.5690	3.0955	3.7810	2.8461	3.8434	3.2481	2.6623	2.1816	3.0725
H6	2.0928	2.3151	2.9774	1.1048	1.7810		2.7456	3.1274	2.5305	3.7580	3.5159	4.3578	3.8343	3.8435	2.1771	2.4704
C7	3.8783	4.6246	4.3249	2.5524	2.7559	2.7456		1.1061	1.1049	1.1039	2.5613	2.7929	3.5261	2.8464	1.5528	2.1800
H8	4.2229	4.9347	4.5357	2.8270	2.5690	3.1274	1.1061		1.7863	1.7836	2.8398	3.1650	3.8647	2.6779	2.2059	3.1071
H9	4.1567	4.7191	4.8074	2.7965	3.0955	2.5305	1.1049	1.7863		1.7850	3.5297	3.8071	4.3834	3.8662	2.2093	2.5286
H10	4.7128	5.5322	5.0807	3.5217	3.7810	3.7580	1.1039	1.7836	1.7850		2.8024	2.5800	3.8052	3.1884	2.2051	2.5410
C11	3.0460	4.0586	2.8935	2.5735	2.8461	3.5159	2.5613	2.8398	3.5297	2.8024		1.1042	1.1034	1.1069	1.5526	2.1681
H12	4.0523	5.0678	3.9253	3.5364	3.8434	4.3578	2.7929	3.1650	3.8071	2.5800	1.1042		1.7806	1.7845	2.2034	2.5351
H13	2.7316	3.7325	2.3432	2.8380	3.2481	3.8343	3.5261	3.8647	4.3834	3.8052	1.1034	1.7806		1.7936	2.2055	2.4975
H14	3.4277	4.3736	3.1170	2.8401	2.6623	3.8435	2.8464	2.6779	3.8662	3.1884	1.1069	1.7845	1.7936		2.2060	3.0987
C15	2.5249	3.4059	2.9129	1.5575	2.1816	2.1771	1.5528	2.2059	2.2093	2.2051	1.5526	2.2034	2.2055	2.2060		1.1071
H16	2.7155	3.5236	3.2387	2.1531	3.0725	2.4704	2.1800	3.1071	2.5286	2.5410	2.1681	2.5351	2.4975	3.0987	1.1071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.687	N1	C4	H6	107.283
N1	C4	C15	112.466	H2	N1	H3	111.185
H2	N1	C4	114.426	H3	N1	C4	114.575
C4	C15	C7	110.297	C4	C15	C11	111.676
C4	C15	H16	106.588	H5	C4	H6	106.482
H5	C4	C15	108.122	H6	C4	C15	108.523
C7	C15	C11	111.137	C7	C15	H16	108.937
H8	C7	H9	107.792	H8	C7	H10	107.625
H8	C7	C15	111.007	H9	C7	H10	107.829
H9	C7	C15	111.347	H10	C7	C15	111.074
C11	C15	H16	108.038	H12	C11	H13	107.531
H12	C11	H14	107.618	H12	C11	C15	110.937
H13	C11	H14	108.483	H13	C11	C15	111.147
H14	C11	C15	110.978

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

using model chemistry: BLYP/6-31G

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	-0.651
2	H	0.259
3	H	0.260
4	C	-0.093
5	H	0.083
6	H	0.111
7	C	-0.369
8	H	0.112
9	H	0.112
10	H	0.114
11	C	-0.375
12	H	0.115
13	H	0.120
14	H	0.107
15	C	-0.015
16	H	0.110

	x	y	z	Total
	-0.519	-0.248	1.046	1.194
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	154.125
(<r²>)^1/2	12.415

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

using model chemistry: BLYP/6-31G

States and conformations

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