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	hartrees
Energy at 0K	-213.186167
Energy at 298.15K	-213.199000
HF Energy	-212.357562
Nuclear repulsion energy	194.227801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3454	0.45
2	A	3554	3366	0.58
3	A	3171	3003	24.28
4	A	3160	2993	36.37
5	A	3153	2987	57.40
6	A	3148	2982	11.44
7	A	3117	2952	32.82
8	A	3090	2927	13.15
9	A	3067	2905	21.78
10	A	3063	2901	25.21
11	A	2998	2839	64.40
12	A	1746	1653	44.99
13	A	1560	1477	21.29
14	A	1543	1461	5.80
15	A	1540	1459	2.13
16	A	1533	1452	2.43
17	A	1523	1443	1.75
18	A	1463	1385	10.85
19	A	1446	1370	2.78
20	A	1435	1359	14.67
21	A	1403	1329	0.59
22	A	1379	1306	0.51
23	A	1340	1269	3.15
24	A	1265	1198	0.25
25	A	1228	1163	1.91
26	A	1200	1137	6.27
27	A	1124	1065	2.79
28	A	1117	1058	12.71
29	A	993	941	0.34
30	A	971	920	0.91
31	A	960	909	96.05
32	A	946	896	2.36
33	A	886	839	56.32
34	A	824	781	2.57
35	A	495	469	6.69
36	A	427	404	0.55
37	A	371	352	1.09
38	A	302	286	13.10
39	A	267	253	5.37
40	A	240	228	12.19
41	A	217	206	32.74
42	A	136	129	2.53

Atom	x (Å)	y (Å)	z (Å)
N1	-1.992	-0.023	-0.175
H2	-2.782	-0.639	-0.026
H3	-2.142	0.787	0.414
C4	-0.756	-0.701	0.223
H5	-0.632	-0.784	1.317
H6	-0.792	-1.722	-0.170
C7	1.740	-0.761	0.036
H8	1.878	-0.755	1.123
H9	1.698	-1.803	-0.292
H10	2.626	-0.304	-0.413
C11	0.545	1.452	0.102
H12	1.449	1.937	-0.277
H13	-0.312	2.023	-0.260
H14	0.570	1.514	1.196
C15	0.474	-0.003	-0.352
H16	0.365	-0.019	-1.443

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0126	1.0125	1.4650	2.1574	2.0804	3.8105	4.1475	4.0993	4.6329	2.9479	3.9612	2.6488	3.2873	2.4721	2.6765
H2	1.0126		1.6240	2.0419	2.5386	2.2697	4.5239	4.8009	4.6364	5.4319	3.9315	4.9594	3.6389	4.1668	3.3326	3.5061
H3	1.0125	1.6240		2.0421	2.3583	2.9083	4.1961	4.3638	4.6855	4.9604	2.7856	3.8328	2.3086	2.9143	2.8372	3.2219
C4	1.4650	2.0419	2.0421		1.1037	1.0950	2.5039	2.7842	2.7394	3.4641	2.5181	3.4740	2.8016	2.7586	1.5260	2.1206
H5	2.1574	2.5386	2.3583	1.1037		1.7650	2.6958	2.5181	3.0095	3.7198	2.8033	3.7780	3.2351	2.5959	2.1482	3.0322
H6	2.0804	2.2697	2.9083	1.0950	1.7650		2.7166	3.1203	2.4948	3.7088	3.4549	4.2924	3.7770	3.7675	2.1425	2.4210
C7	3.8105	4.5239	4.1961	2.5039	2.6958	2.7166		1.0949	1.0939	1.0932	2.5151	2.7316	3.4709	2.8088	1.5260	2.1516
H8	4.1475	4.8009	4.3638	2.7842	2.5181	3.1203	1.0949		1.7694	1.7665	2.7729	3.0650	3.7985	2.6207	2.1709	3.0682
H9	4.0993	4.6364	4.6855	2.7394	3.0095	2.4948	1.0939	1.7694		1.7673	3.4755	3.7489	4.3224	3.8069	2.1782	2.5073
H10	4.6329	5.4319	4.9604	3.4641	3.7198	3.7088	1.0932	1.7665	1.7673		2.7707	2.5353	3.7510	3.1817	2.1743	2.5009
C11	2.9479	3.9315	2.7856	2.5181	2.8033	3.4549	2.5151	2.7729	3.4755	2.7707		1.0933	1.0921	1.0962	1.5256	2.1407
H12	3.9612	4.9594	3.8328	3.4740	3.7780	4.2924	2.7316	3.0650	3.7489	2.5353	1.0933		1.7626	1.7671	2.1729	2.5220
H13	2.6488	3.6389	2.3086	2.8016	3.2351	3.7770	3.4709	3.7985	4.3224	3.7510	1.0921	1.7626		1.7769	2.1750	2.4551
H14	3.2873	4.1668	2.9143	2.7586	2.5959	3.7675	2.8088	2.6207	3.8069	3.1817	1.0962	1.7671	1.7769		2.1697	3.0591
C15	2.4721	3.3326	2.8372	1.5260	2.1482	2.1425	1.5260	2.1709	2.1782	2.1743	1.5256	2.1729	2.1750	2.1697		1.0967
H16	2.6765	3.5061	3.2219	2.1206	3.0322	2.4210	2.1516	3.0682	2.5073	2.5009	2.1407	2.5220	2.4551	3.0591	1.0967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.506	N1	C4	H6	107.837
N1	C4	C15	111.469	H2	N1	H3	106.633
H2	N1	C4	109.648	H3	N1	C4	109.672
C4	C15	C7	110.251	C4	C15	C11	111.211
C4	C15	H16	106.764	H5	C4	H6	106.787
H5	C4	C15	108.490	H6	C4	C15	108.542
C7	C15	C11	111.009	C7	C15	H16	109.143
H8	C7	H9	107.869	H8	C7	H10	107.666
H8	C7	C15	110.774	H9	C7	H10	107.811
H9	C7	C15	111.411	H10	C7	C15	111.149
C11	C15	H16	108.330	H12	C11	H13	107.518
H12	C11	H14	107.616	H12	C11	C15	111.055
H13	C11	H14	108.584	H13	C11	C15	111.301
H14	C11	C15	110.625

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

using model chemistry: MP2=FULL/6-311G*

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

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