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	hartrees
Energy at 0K	-213.751977
Energy at 298.15K
Nuclear repulsion energy	191.948896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3451	3440	0.11
2	A	3380	3370	2.36
3	A	3012	3003	38.60
4	A	3009	3000	42.40
5	A	3002	2993	69.84
6	A	2996	2987	12.94
7	A	2969	2961	33.89
8	A	2950	2941	39.25
9	A	2944	2935	29.03
10	A	2937	2928	8.12
11	A	2844	2836	73.17
12	A	1618	1613	22.79
13	A	1481	1477	12.61
14	A	1471	1467	3.63
15	A	1467	1462	0.92
16	A	1461	1456	1.46
17	A	1455	1450	1.19
18	A	1392	1388	9.25
19	A	1369	1365	0.74
20	A	1363	1359	4.34
21	A	1338	1334	3.61
22	A	1311	1307	0.22
23	A	1276	1272	5.52
24	A	1197	1193	0.47
25	A	1155	1152	2.12
26	A	1134	1131	4.07
27	A	1049	1046	1.95
28	A	1022	1019	13.03
29	A	940	937	0.48
30	A	911	908	0.60
31	A	903	900	19.82
32	A	887	884	8.98
33	A	818	816	96.10
34	A	764	762	4.36
35	A	468	466	5.84
36	A	404	402	0.60
37	A	352	351	0.15
38	A	262	261	9.34
39	A	251	251	2.23
40	A	219	219	4.74
41	A	202	201	28.18
42	A	112	112	4.37

Atom	x (Å)	y (Å)	z (Å)
N1	-2.033	-0.023	-0.201
H2	-2.833	-0.616	0.026
H3	-2.181	0.848	0.312
C4	-0.782	-0.677	0.252
H5	-0.677	-0.715	1.354
H6	-0.816	-1.718	-0.097
C7	1.739	-0.809	0.019
H8	1.896	-0.838	1.106
H9	1.668	-1.846	-0.337
H10	2.635	-0.362	-0.432
C11	0.608	1.468	0.109
H12	1.504	1.931	-0.322
H13	-0.254	2.067	-0.209
H14	0.692	1.540	1.204
C15	0.475	-0.002	-0.341
H16	0.352	-0.011	-1.434

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0210	1.0212	1.4828	2.1764	2.0893	3.8598	4.2207	4.1280	4.6856	3.0481	4.0429	2.7443	3.4405	2.5123	2.6854
H2	1.0210		1.6275	2.0642	2.5341	2.3012	4.5761	4.8559	4.6798	5.4921	4.0229	5.0415	3.7284	4.2957	3.3843	3.5554
H3	1.0212	1.6275		2.0709	2.4071	2.9352	4.2666	4.4836	4.7428	5.0210	2.8641	3.8933	2.3391	3.0866	2.8644	3.1947
C4	1.4828	2.0642	2.0709		1.1080	1.0985	2.5352	2.8157	2.7772	3.4981	2.5594	3.5153	2.8320	2.8268	1.5448	2.1379
H5	2.1764	2.5341	2.4071	1.1080		1.7695	2.7621	2.5878	3.1039	3.7788	2.8222	3.8169	3.2192	2.6418	2.1697	3.0540
H6	2.0893	2.3012	2.9352	1.0985	1.7695		2.7150	3.0953	2.4992	3.7227	3.4957	4.3304	3.8281	3.8183	2.1617	2.4628
C7	3.8598	4.5761	4.2666	2.5352	2.7621	2.7150		1.0994	1.0981	1.0974	2.5443	2.7714	3.5068	2.8319	1.5424	2.1611
H8	4.2207	4.8559	4.4836	2.8157	2.5878	3.0953	1.0994		1.7745	1.7718	2.8238	3.1409	3.8467	2.6677	2.1939	3.0857
H9	4.1280	4.6798	4.7428	2.7772	3.1039	2.4992	1.0981	1.7745		1.7730	3.5075	3.7804	4.3611	3.8455	2.1961	2.5099
H10	4.6856	5.4921	5.0210	3.4981	3.7788	3.7227	1.0974	1.7718	1.7730		2.7840	2.5592	3.7809	3.1733	2.1911	2.5169
C11	3.0481	4.0229	2.8641	2.5594	2.8222	3.4957	2.5443	2.8238	3.5075	2.7840		1.0976	1.0969	1.1002	1.5426	2.1529
H12	4.0429	5.0415	3.8933	3.5153	3.8169	4.3304	2.7714	3.1409	3.7804	2.5592	1.0976		1.7672	1.7727	2.1898	2.5173
H13	2.7443	3.7284	2.3391	2.8320	3.2192	3.8281	3.5068	3.8467	4.3611	3.7809	1.0969	1.7672		1.7803	2.1974	2.4874
H14	3.4405	4.2957	3.0866	2.8268	2.6418	3.8183	2.8319	2.6677	3.8455	3.1733	1.1002	1.7727	1.7803		2.1928	3.0789
C15	2.5123	3.3843	2.8644	1.5448	2.1697	2.1617	1.5424	2.1939	2.1961	2.1911	1.5426	2.1898	2.1974	2.1928		1.1004
H16	2.6854	3.5554	3.1947	2.1379	3.0540	2.4628	2.1611	3.0857	2.5099	2.5169	2.1529	2.5173	2.4874	3.0789	1.1004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.498	N1	C4	H6	107.137
N1	C4	C15	112.136	H2	N1	H3	105.674
H2	N1	C4	109.681	H3	N1	C4	110.222
C4	C15	C7	110.413	C4	C15	C11	111.992
C4	C15	H16	106.633	H5	C4	H6	106.634
H5	C4	C15	108.624	H6	C4	C15	108.555
C7	C15	C11	111.126	C7	C15	H16	108.560
H8	C7	H9	107.708	H8	C7	H10	107.518
H8	C7	C15	111.187	H9	C7	H10	107.719
H9	C7	C15	111.442	H10	C7	C15	111.084
C11	C15	H16	107.924	H12	C11	H13	107.282
H12	C11	H14	107.527	H12	C11	C15	110.959
H13	C11	H14	108.256	H13	C11	C15	111.605
H14	C11	C15	111.033

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

using model chemistry: BLYP/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	-0.304
2	H	0.118
3	H	0.120
4	C	-0.072
5	H	0.049
6	H	0.074
7	C	-0.284
8	H	0.074
9	H	0.081
10	H	0.084
11	C	-0.286
12	H	0.084
13	H	0.082
14	H	0.072
15	C	0.046
16	H	0.061

	x	y	z	Total
	-0.255	-0.205	1.011	1.063
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>	153.368
(<r²>)^1/2	12.384

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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