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	hartrees
Energy at 0K	-213.834109
Energy at 298.15K	-213.846674
HF Energy	-213.834109
Nuclear repulsion energy	192.968227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3576	3441	0.25
2	A	3489	3358	1.63
3	A	3108	2992	49.51
4	A	3106	2990	37.73
5	A	3099	2982	81.64
6	A	3093	2977	14.19
7	A	3068	2953	37.16
8	A	3037	2923	22.51
9	A	3029	2915	26.53
10	A	3024	2911	41.28
11	A	2938	2828	82.97
12	A	1673	1610	38.22
13	A	1533	1476	15.19
14	A	1523	1466	3.73
15	A	1518	1461	2.10
16	A	1511	1455	1.56
17	A	1505	1449	1.52
18	A	1436	1382	13.05
19	A	1416	1363	1.46
20	A	1409	1356	6.20
21	A	1374	1322	2.60
22	A	1343	1293	0.18
23	A	1306	1257	9.39
24	A	1226	1180	0.10
25	A	1193	1148	1.18
26	A	1168	1124	5.71
27	A	1079	1039	1.71
28	A	1071	1031	19.33
29	A	965	929	0.28
30	A	935	900	1.49
31	A	925	890	6.71
32	A	915	880	27.57
33	A	833	802	104.52
34	A	793	763	6.66
35	A	474	456	7.48
36	A	402	387	0.39
37	A	350	337	0.60
38	A	269	259	21.65
39	A	256	246	0.73
40	A	228	220	15.88
41	A	213	205	16.70
42	A	114	109	4.27

Atom	x (Å)	y (Å)	z (Å)
N1	-2.016	-0.028	-0.189
H2	-2.826	-0.604	0.027
H3	-2.149	0.864	0.284
C4	-0.774	-0.685	0.244
H5	-0.661	-0.733	1.343
H6	-0.807	-1.720	-0.116
C7	1.736	-0.794	0.022
H8	1.887	-0.811	1.109
H9	1.672	-1.832	-0.324
H10	2.626	-0.343	-0.430
C11	0.590	1.460	0.110
H12	1.490	1.926	-0.306
H13	-0.269	2.056	-0.218
H14	0.658	1.525	1.205
C15	0.471	-0.002	-0.346
H16	0.352	-0.011	-1.438

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0172	1.0175	1.4702	2.1630	2.0803	3.8345	4.1865	4.1080	4.6583	3.0151	4.0147	2.7193	3.3909	2.4918	2.6772
H2	1.0172		1.6362	2.0652	2.5365	2.3108	4.5653	4.8396	4.6761	5.4768	3.9915	5.0133	3.6976	4.2487	3.3720	3.5493
H3	1.0175	1.6362		2.0711	2.4257	2.9380	4.2313	4.4465	4.7157	4.9760	2.8079	3.8359	2.2820	3.0267	2.8302	3.1597
C4	1.4702	2.0652	2.0711		1.1059	1.0963	2.5213	2.8003	2.7609	3.4823	2.5450	3.4986	2.8250	2.8023	1.5373	2.1331
H5	2.1630	2.5365	2.4257	1.1059		1.7677	2.7374	2.5599	3.0715	3.7549	2.8097	3.7968	3.2203	2.6183	2.1609	3.0467
H6	2.0803	2.3108	2.9380	1.0963	1.7677		2.7097	3.0959	2.4909	3.7120	3.4806	4.3130	3.8154	3.7970	2.1532	2.4517
C7	3.8345	4.5653	4.2313	2.5213	2.7374	2.7097		1.0974	1.0963	1.0955	2.5305	2.7507	3.4928	2.8173	1.5368	2.1584
H8	4.1865	4.8396	4.4465	2.8003	2.5599	3.0959	1.0974		1.7728	1.7702	2.7999	3.1067	3.8249	2.6413	2.1854	3.0792
H9	4.1080	4.6761	4.7157	2.7609	3.0715	2.4909	1.0963	1.7728		1.7713	3.4932	3.7626	4.3475	3.8258	2.1892	2.5099
H10	4.6583	5.4768	4.9760	3.4823	3.7549	3.7120	1.0955	1.7702	1.7713		2.7732	2.5405	3.7658	3.1677	2.1830	2.5089
C11	3.0151	3.9915	2.8079	2.5450	2.8097	3.4806	2.5305	2.7999	3.4932	2.7732		1.0956	1.0955	1.0982	1.5368	2.1490
H12	4.0147	5.0133	3.8359	3.4986	3.7968	4.3130	2.7507	3.1067	3.7626	2.5405	1.0956		1.7657	1.7707	2.1810	2.5152
H13	2.7193	3.6976	2.2820	2.8250	3.2203	3.8154	3.4928	3.8249	4.3475	3.7658	1.0955	1.7657		1.7790	2.1912	2.4794
H14	3.3909	4.2487	3.0267	2.8023	2.6183	3.7970	2.8173	2.6413	3.8258	3.1677	1.0982	1.7707	1.7790		2.1844	3.0716
C15	2.4918	3.3720	2.8302	1.5373	2.1609	2.1532	1.5368	2.1854	2.1892	2.1830	1.5368	2.1810	2.1912	2.1844		1.0982
H16	2.6772	3.5493	3.1597	2.1331	3.0467	2.4517	2.1584	3.0792	2.5099	2.5089	2.1490	2.5152	2.4794	3.0716	1.0982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.446	N1	C4	H6	107.404
N1	C4	C15	111.880	H2	N1	H3	107.058
H2	N1	C4	110.940	H3	N1	C4	111.424
C4	C15	C7	110.211	C4	C15	C11	111.768
C4	C15	H16	106.891	H5	C4	H6	106.768
H5	C4	C15	108.580	H6	C4	C15	108.530
C7	C15	C11	110.834	C7	C15	H16	108.858
H8	C7	H9	107.829	H8	C7	H10	107.653
H8	C7	C15	111.027	H9	C7	H10	107.831
H9	C7	C15	111.388	H10	C7	C15	110.951
C11	C15	H16	108.136	H12	C11	H13	107.384
H12	C11	H14	107.633	H12	C11	C15	110.780
H13	C11	H14	108.381	H13	C11	C15	111.606
H14	C11	C15	110.895

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

using model chemistry: TPSSh/6-31+G**

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	-0.597
2	H	0.287
3	H	0.284
4	C	-0.417
5	H	0.127
6	H	0.141
7	C	-0.626
8	H	0.149
9	H	0.149
10	H	0.152
11	C	-0.637
12	H	0.152
13	H	0.150
14	H	0.148
15	C	0.381
16	H	0.158

	x	y	z	Total
	-0.114	-0.185	1.201	1.221
CHELPG
AIM
ESP

	x	y	z
x	9.414	-0.068	0.076
y	-0.068	8.695	-0.103
z	0.076	-0.103	7.883

<r²>	151.454
(<r²>)^1/2	12.307

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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