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	hartrees
Energy at 0K	-213.515521
Energy at 298.15K	-213.528271
HF Energy	-213.287921
Nuclear repulsion energy	193.511746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3588	3406	0.17
2	A	3502	3324	1.33
3	A	3154	2993	34.67
4	A	3148	2988	39.66
5	A	3141	2981	66.71
6	A	3135	2976	10.08
7	A	3103	2945	35.31
8	A	3077	2921	21.77
9	A	3069	2913	16.38
10	A	3065	2909	25.65
11	A	2975	2824	72.58
12	A	1718	1631	30.15
13	A	1567	1487	12.18
14	A	1555	1476	2.10
15	A	1553	1474	2.28
16	A	1544	1466	2.05
17	A	1538	1460	1.07
18	A	1472	1397	10.94
19	A	1456	1382	0.63
20	A	1446	1373	6.54
21	A	1411	1339	1.79
22	A	1380	1310	0.03
23	A	1343	1275	7.86
24	A	1261	1197	0.19
25	A	1224	1162	2.57
26	A	1201	1140	5.78
27	A	1112	1055	1.77
28	A	1102	1046	11.72
29	A	991	941	0.22
30	A	963	914	25.99
31	A	955	907	27.61
32	A	948	900	12.06
33	A	879	835	82.72
34	A	814	772	2.60
35	A	489	465	7.25
36	A	423	401	0.60
37	A	367	349	0.88
38	A	290	275	23.94
39	A	270	257	4.97
40	A	241	229	18.14
41	A	225	213	14.22
42	A	120	114	4.86

Atom	x (Å)	y (Å)	z (Å)
N1	-2.045	-0.012	-0.198
H2	-2.839	-0.510	0.202
H3	-2.086	0.923	0.198
C4	-0.792	-0.663	0.235
H5	-0.684	-0.700	1.329
H6	-0.833	-1.694	-0.126
C7	1.705	-0.831	0.025
H8	1.832	-0.853	1.111
H9	1.606	-1.861	-0.329
H10	2.608	-0.404	-0.417
C11	0.655	1.452	0.117
H12	1.564	1.877	-0.315
H13	-0.176	2.090	-0.184
H14	0.749	1.486	1.207
C15	0.467	-0.002	-0.352
H16	0.365	-0.007	-1.441

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0190	1.0161	1.4770	2.1584	2.0751	3.8451	4.1773	4.0953	4.6745	3.0875	4.0750	2.8127	3.4674	2.5167	2.7119
H2	1.0190		1.6186	2.0529	2.4394	2.3531	4.5590	4.7708	4.6768	5.4830	4.0081	5.0349	3.7415	4.2268	3.3904	3.6360
H3	1.0161	1.6186		2.0471	2.4246	2.9199	4.1807	4.3970	4.6544	4.9163	2.7926	3.8072	2.2704	3.0610	2.7701	3.0917
C4	1.4770	2.0529	2.0471		1.1001	1.0933	2.5118	2.7726	2.7401	3.4717	2.5659	3.5080	2.8526	2.8175	1.5388	2.1404
H5	2.1584	2.4394	2.4246	1.1001		1.7688	2.7253	2.5302	3.0575	3.7386	2.8102	3.7947	3.2150	2.6170	2.1541	3.0428
H6	2.0751	2.3531	2.9199	1.0933	1.7688		2.6846	3.0554	2.4531	3.6857	3.4889	4.3049	3.8416	3.7937	2.1459	2.4520
C7	3.8451	4.5590	4.1807	2.5118	2.7253	2.6846		1.0928	1.0939	1.0923	2.5152	2.7331	3.4815	2.7716	1.5375	2.1507
H8	4.1773	4.7708	4.3970	2.7726	2.5302	3.0554	1.0928		1.7725	1.7714	2.7724	3.0911	3.7911	2.5795	2.1740	3.0623
H9	4.0953	4.6768	4.6544	2.7401	3.0575	2.4531	1.0939	1.7725		1.7701	3.4764	3.7384	4.3378	3.7819	2.1813	2.4931
H10	4.6745	5.4830	4.9163	3.4717	3.7386	3.6857	1.0923	1.7714	1.7701		2.7470	2.5107	3.7457	3.1094	2.1794	2.4970
C11	3.0875	4.0081	2.7926	2.5659	2.8102	3.4889	2.5152	2.7724	3.4764	2.7470		1.0923	1.0904	1.0945	1.5391	2.1541
H12	4.0750	5.0349	3.8072	3.5080	3.7947	4.3049	2.7331	3.0911	3.7384	2.5107	1.0923		1.7585	1.7700	2.1756	2.5006
H13	2.8127	3.7415	2.2704	2.8526	3.2150	3.8416	3.4815	3.7911	4.3378	3.7457	1.0904	1.7585		1.7764	2.1951	2.5044
H14	3.4674	4.2268	3.0610	2.8175	2.6170	3.7937	2.7716	2.5795	3.7819	3.1094	1.0945	1.7700	1.7764		2.1731	3.0639
C15	2.5167	3.3904	2.7701	1.5388	2.1541	2.1459	1.5375	2.1740	2.1813	2.1794	1.5391	2.1756	2.1951	2.1731		1.0940
H16	2.7119	3.6360	3.0917	2.1404	3.0428	2.4520	2.1507	3.0623	2.4931	2.4970	2.1541	2.5006	2.5044	3.0639	1.0940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	112.946	N1	C4	H6	106.718
N1	C4	C15	113.106	H2	N1	H3	105.375
H2	N1	C4	109.287	H3	N1	C4	108.988
C4	C15	C7	109.468	C4	C15	C11	112.948
C4	C15	H16	107.569	H5	C4	H6	107.493
H5	C4	C15	108.283	H6	C4	C15	108.035
C7	C15	C11	109.678	C7	C15	H16	108.451
H8	C7	H9	108.306	H8	C7	H10	108.325
H8	C7	C15	110.339	H9	C7	H10	108.128
H9	C7	C15	110.853	H10	C7	C15	110.799
C11	C15	H16	108.609	H12	C11	H13	107.340
H12	C11	H14	108.080	H12	C11	C15	110.386
H13	C11	H14	108.786	H13	C11	C15	112.061
H14	C11	C15	110.063

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

using model chemistry: B2PLYP/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	-0.774
2	H	0.312
3	H	0.311
4	C	-0.130
5	H	0.117
6	H	0.145
7	C	-0.464
8	H	0.144
9	H	0.148
10	H	0.151
11	C	-0.473
12	H	0.152
13	H	0.158
14	H	0.140
15	C	-0.090
16	H	0.152

	x	y	z
x	8.135	0.003	-0.015
y	0.003	7.489	0.041
z	-0.015	0.041	6.477

<r²>	150.197
(<r²>)^1/2	12.255

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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