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	hartrees
Energy at 0K	-213.489868
Energy at 298.15K	-213.502414
Nuclear repulsion energy	192.506378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3465	3408	0.92
2	A	3379	3323	3.86
3	A	3055	3005	40.26
4	A	3053	3003	24.85
5	A	3044	2994	62.31
6	A	3039	2989	10.87
7	A	2998	2948	36.73
8	A	2975	2926	32.86
9	A	2970	2921	11.69
10	A	2967	2918	23.78
11	A	2850	2803	84.58
12	A	1652	1625	26.57
13	A	1498	1473	14.00
14	A	1487	1463	3.57
15	A	1481	1457	1.53
16	A	1474	1450	2.20
17	A	1468	1444	1.24
18	A	1405	1382	11.36
19	A	1385	1362	0.46
20	A	1374	1352	7.72
21	A	1345	1323	2.18
22	A	1320	1298	0.43
23	A	1280	1258	7.52
24	A	1208	1188	0.51
25	A	1172	1153	2.98
26	A	1150	1131	4.04
27	A	1074	1056	2.22
28	A	1068	1051	9.55
29	A	950	935	0.23
30	A	927	911	11.73
31	A	913	898	36.20
32	A	907	892	13.23
33	A	845	831	81.85
34	A	788	775	3.42
35	A	473	465	7.55
36	A	404	397	0.73
37	A	352	346	1.04
38	A	282	278	24.68
39	A	261	256	4.72
40	A	232	228	20.17
41	A	218	214	9.92
42	A	119	117	5.06

Atom	x (Å)	y (Å)	z (Å)
N1	-2.016	-0.026	-0.198
H2	-2.818	-0.602	0.085
H3	-2.124	0.855	0.318
C4	-0.775	-0.688	0.237
H5	-0.655	-0.754	1.346
H6	-0.809	-1.730	-0.134
C7	1.738	-0.791	0.025
H8	1.884	-0.815	1.121
H9	1.681	-1.836	-0.329
H10	2.638	-0.333	-0.420
C11	0.583	1.461	0.111
H12	1.489	1.939	-0.302
H13	-0.284	2.057	-0.225
H14	0.645	1.530	1.214
C15	0.473	-0.002	-0.345
H16	0.355	-0.010	-1.447

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0268	1.0270	1.4720	2.1836	2.0885	3.8372	4.1922	4.1181	4.6696	3.0106	4.0196	2.7098	3.3906	2.4936	2.6797
H2	1.0268		1.6301	2.0500	2.5087	2.3141	4.5599	4.8198	4.6834	5.4861	3.9779	5.0153	3.6863	4.2201	3.3729	3.5728
H3	1.0270	1.6301		2.0510	2.4092	2.9348	4.2080	4.4159	4.7049	4.9635	2.7820	3.8227	2.2647	2.9877	2.8142	3.1635
C4	1.4720	2.0500	2.0510		1.1176	1.1060	2.5242	2.8056	2.7697	3.4947	2.5462	3.5102	2.8273	2.8090	1.5395	2.1388
H5	2.1836	2.5087	2.4092	1.1176		1.7796	2.7337	2.5501	3.0713	3.7609	2.8227	3.8166	3.2420	2.6309	2.1681	3.0619
H6	2.0885	2.3141	2.9348	1.1060	1.7796		2.7190	3.1090	2.5000	3.7307	3.4901	4.3323	3.8242	3.8148	2.1621	2.4572
C7	3.8372	4.5599	4.2080	2.5242	2.7337	2.7190		1.1060	1.1047	1.1039	2.5324	2.7606	3.5011	2.8268	1.5357	2.1646
H8	4.1922	4.8198	4.4159	2.8056	2.5501	3.1090	1.1060		1.7844	1.7819	2.8098	3.1250	3.8418	2.6534	2.1913	3.0946
H9	4.1181	4.6834	4.7049	2.7697	3.0713	2.5000	1.1047	1.7844		1.7843	3.5029	3.7799	4.3617	3.8441	2.1961	2.5184
H10	4.6696	5.4861	4.9635	3.4947	3.7609	3.7307	1.1039	1.7819	1.7843		2.7795	2.5490	3.7797	3.1798	2.1915	2.5238
C11	3.0106	3.9779	2.7820	2.5462	2.8227	3.4901	2.5324	2.8098	3.5029	2.7795		1.1041	1.1038	1.1069	1.5365	2.1541
H12	4.0196	5.0153	3.8227	3.5102	3.8166	4.3323	2.7606	3.1250	3.7799	2.5490	1.1041		1.7778	1.7826	2.1909	2.5280
H13	2.7098	3.6863	2.2647	2.8273	3.2420	3.8242	3.5011	3.8418	4.3617	3.7797	1.1038	1.7778		1.7920	2.1968	2.4839
H14	3.3906	4.2201	2.9877	2.8090	2.6309	3.8148	2.8268	2.6534	3.8441	3.1798	1.1069	1.7826	1.7920		2.1920	3.0869
C15	2.4936	3.3729	2.8142	1.5395	2.1681	2.1621	1.5357	2.1913	2.1961	2.1915	1.5365	2.1909	2.1968	2.1920		1.1074
H16	2.6797	3.5728	3.1635	2.1388	3.0619	2.4572	2.1646	3.0946	2.5184	2.5238	2.1541	2.5280	2.4839	3.0869	1.1074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	114.267	N1	C4	H6	107.364
N1	C4	C15	111.774	H2	N1	H3	105.064
H2	N1	C4	108.941	H3	N1	C4	109.016
C4	C15	C7	110.338	C4	C15	C11	111.735
C4	C15	H16	106.668	H5	C4	H6	106.325
H5	C4	C15	108.318	H6	C4	C15	108.516
C7	C15	C11	111.033	C7	C15	H16	108.884
H8	C7	H9	107.642	H8	C7	H10	107.471
H8	C7	C15	111.050	H9	C7	H10	107.782
H9	C7	C15	111.513	H10	C7	C15	111.196
C11	C15	H16	108.019	H12	C11	H13	107.253
H12	C11	H14	107.462	H12	C11	C15	111.077
H13	C11	H14	108.313	H13	C11	C15	111.559
H14	C11	C15	110.996

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

using model chemistry: PBEPBEultrafine/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	-0.702
2	H	0.297
3	H	0.297
4	C	-0.177
5	H	0.117
6	H	0.147
7	C	-0.484
8	H	0.150
9	H	0.153
10	H	0.155
11	C	-0.493
12	H	0.157
13	H	0.160
14	H	0.146
15	C	-0.076
16	H	0.151

	x	y	z	Total
	-0.252	-0.143	1.222	1.256
CHELPG
AIM
ESP

	x	y	z
x	8.616	0.001	-0.021
y	0.001	7.863	0.018
z	-0.021	0.018	6.740

<r²>	151.231
(<r²>)^1/2	12.298

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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