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	hartrees
Energy at 0K	-213.630705
Energy at 298.15K	-213.643360
HF Energy	-213.630705
Nuclear repulsion energy	194.447388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3473	0.97
2	A	3535	3397	0.15
3	A	3116	2994	41.90
4	A	3114	2993	20.85
5	A	3105	2984	60.84
6	A	3100	2979	11.64
7	A	3066	2946	33.03
8	A	3040	2922	28.10
9	A	3034	2916	14.77
10	A	3029	2911	23.38
11	A	2939	2825	70.62
12	A	1656	1591	31.37
13	A	1510	1451	16.96
14	A	1499	1441	3.79
15	A	1497	1438	2.71
16	A	1486	1428	1.93
17	A	1480	1422	1.24
18	A	1428	1373	9.47
19	A	1407	1352	2.67
20	A	1395	1341	10.99
21	A	1371	1318	0.40
22	A	1345	1293	0.22
23	A	1309	1258	4.48
24	A	1232	1184	0.26
25	A	1200	1153	1.22
26	A	1173	1128	3.80
27	A	1101	1058	18.46
28	A	1093	1050	1.49
29	A	971	933	0.48
30	A	947	910	1.31
31	A	928	892	12.20
32	A	921	885	22.62
33	A	839	806	93.79
34	A	808	777	7.53
35	A	485	467	6.29
36	A	411	395	0.50
37	A	358	344	0.19
38	A	271	260	13.52
39	A	262	252	0.57
40	A	230	221	6.42
41	A	208	200	27.76
42	A	119	114	3.68

Atom	x (Å)	y (Å)	z (Å)
N1	-2.041	-0.014	-0.198
H2	-2.837	-0.505	0.191
H3	-2.093	0.920	0.184
C4	-0.790	-0.653	0.239
H5	-0.674	-0.688	1.332
H6	-0.826	-1.685	-0.116
C7	1.694	-0.835	0.021
H8	1.828	-0.859	1.104
H9	1.591	-1.863	-0.332
H10	2.598	-0.416	-0.424
C11	0.661	1.447	0.116
H12	1.571	1.867	-0.314
H13	-0.162	2.094	-0.187
H14	0.754	1.485	1.204
C15	0.465	-0.000	-0.346
H16	0.357	-0.006	-1.434

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0128	1.0108	1.4719	2.1605	2.0682	3.8311	4.1693	4.0779	4.6621	3.0879	4.0745	2.8241	3.4684	2.5112	2.6980
H2	1.0128		1.6080	2.0529	2.4522	2.3515	4.5461	4.7664	4.6603	5.4700	4.0063	5.0311	3.7487	4.2287	3.3834	3.6181
H3	1.0108	1.6080		2.0438	2.4331	2.9128	4.1775	4.4032	4.6459	4.9152	2.8045	3.8171	2.2897	3.0770	2.7703	3.0786
C4	1.4719	2.0529	2.0438		1.0999	1.0923	2.5001	2.7646	2.7307	3.4600	2.5552	3.4968	2.8498	2.8078	1.5307	2.1287
H5	2.1605	2.4522	2.4331	1.0999		1.7650	2.7111	2.5181	3.0460	3.7233	2.7964	3.7784	3.2108	2.6030	2.1417	3.0295
H6	2.0682	2.3515	2.9128	1.0923	1.7650		2.6632	3.0355	2.4326	3.6645	3.4751	4.2897	3.8379	3.7799	2.1351	2.4403
C7	3.8311	4.5461	4.1775	2.5001	2.7111	2.6632		1.0919	1.0921	1.0910	2.5072	2.7251	3.4743	2.7685	1.5299	2.1423
H8	4.1693	4.7664	4.4032	2.7646	2.5181	3.0355	1.0919		1.7683	1.7676	2.7673	3.0831	3.7881	2.5797	2.1670	3.0545
H9	4.0779	4.6603	4.6459	2.7307	3.0460	2.4326	1.0921	1.7683		1.7662	3.4678	3.7303	4.3310	3.7772	2.1764	2.4869
H10	4.6621	5.4700	4.9152	3.4600	3.7233	3.6645	1.0910	1.7676	1.7662		2.7413	2.5051	3.7384	3.1082	2.1739	2.4914
C11	3.0879	4.0063	2.8045	2.5552	2.7964	3.4751	2.5072	2.7673	3.4678	2.7413		1.0906	1.0897	1.0933	1.5320	2.1458
H12	4.0745	5.0311	3.8171	3.4968	3.7784	4.2897	2.7251	3.0831	3.7303	2.5051	1.0906		1.7531	1.7658	2.1703	2.4970
H13	2.8241	3.7487	2.2897	2.8498	3.2108	3.8379	3.4743	3.7881	4.3310	3.7384	1.0897	1.7531		1.7740	2.1926	2.4973
H14	3.4684	4.2287	3.0770	2.8078	2.6030	3.7799	2.7685	2.5797	3.7772	3.1082	1.0933	1.7658	1.7740		2.1660	3.0558
C15	2.5112	3.3834	2.7703	1.5307	2.1417	2.1351	1.5299	2.1670	2.1764	2.1739	1.5320	2.1703	2.1926	2.1660		1.0931
H16	2.6980	3.6181	3.0786	2.1287	3.0295	2.4403	2.1423	3.0545	2.4869	2.4914	2.1458	2.4970	2.4973	3.0558	1.0931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.506	N1	C4	H6	106.579
N1	C4	C15	113.495	H2	N1	H3	105.241
H2	N1	C4	110.049	H3	N1	C4	109.406
C4	C15	C7	109.541	C4	C15	C11	113.085
C4	C15	H16	107.273	H5	C4	H6	107.249
H5	C4	C15	107.886	H6	C4	C15	107.805
C7	C15	C11	109.934	C7	C15	H16	108.365
H8	C7	H9	108.127	H8	C7	H10	108.145
H8	C7	C15	110.371	H9	C7	H10	108.003
H9	C7	C15	111.109	H10	C7	C15	110.973
C11	C15	H16	108.501	H12	C11	H13	107.035
H12	C11	H14	107.910	H12	C11	C15	110.558
H13	C11	H14	108.708	H13	C11	C15	112.410
H14	C11	C15	110.067

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.312
2	H	0.124
3	H	0.126
4	C	-0.081
5	H	0.060
6	H	0.083
7	C	-0.298
8	H	0.084
9	H	0.092
10	H	0.095
11	C	-0.304
12	H	0.096
13	H	0.094
14	H	0.086
15	C	-0.030
16	H	0.083

	x	y	z	Total
	-0.235	-0.163	1.032	1.071
CHELPG
AIM
ESP

	x	y	z
x	9.526	-0.057	-0.016
y	-0.057	8.791	-0.035
z	-0.016	-0.035	7.682

<r²>	149.081
(<r²>)^1/2	12.210

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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