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	hartrees
Energy at 0K	-37.948791
Energy at 298.15K	-37.961657
Nuclear repulsion energy	112.370828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3526	0.66
2	A	3742	3415	0.45
3	A	3229	2947	73.17
4	A	3222	2940	162.19
5	A	3217	2936	94.84
6	A	3204	2924	17.38
7	A	3198	2918	22.05
8	A	3168	2891	7.56
9	A	3132	2858	49.49
10	A	3124	2851	52.90
11	A	3081	2811	85.31
12	A	1843	1682	51.00
13	A	1655	1510	11.73
14	A	1648	1503	4.26
15	A	1641	1497	5.62
16	A	1632	1489	2.35
17	A	1627	1485	1.07
18	A	1561	1425	15.78
19	A	1545	1410	1.05
20	A	1540	1405	10.74
21	A	1502	1371	2.76
22	A	1459	1331	0.55
23	A	1429	1304	8.98
24	A	1331	1215	0.03
25	A	1301	1187	1.58
26	A	1261	1150	7.08
27	A	1172	1069	30.71
28	A	1159	1058	6.95
29	A	1049	957	0.33
30	A	1017	928	1.21
31	A	1005	917	0.34
32	A	974	889	9.20
33	A	846	772	9.48
34	A	726	663	241.78
35	A	512	467	8.63
36	A	443	404	0.76
37	A	383	349	0.13
38	A	281	256	2.30
39	A	267	244	6.79
40	A	228	208	4.97
41	A	195	178	45.92
42	A	125	114	3.55

Atom	x (Å)	y (Å)	z (Å)
N1	-2.028	-0.037	-0.174
H2	-2.834	-0.625	-0.152
H3	-2.208	0.858	0.231
C4	-0.775	-0.684	0.249
H5	-0.671	-0.719	1.338
H6	-0.810	-1.714	-0.098
C7	1.743	-0.803	0.015
H8	1.899	-0.819	1.093
H9	1.676	-1.834	-0.328
H10	2.627	-0.360	-0.440
C11	0.603	1.467	0.097
H12	1.499	1.920	-0.321
H13	-0.245	2.061	-0.231
H14	0.672	1.538	1.183
C15	0.474	-0.005	-0.353
H16	0.352	-0.019	-1.434

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		0.9985	0.9986	1.4721	2.1432	2.0733	3.8527	4.1991	4.1189	4.6729	3.0424	4.0357	2.7536	3.4078	2.5080	2.6928
H2	0.9985		1.6544	2.0987	2.6285	2.2985	4.5840	4.8976	4.6722	5.4747	4.0316	5.0281	3.7317	4.3311	3.3717	3.4878
H3	0.9986	1.6544		2.1055	2.4649	2.9451	4.2920	4.5191	4.7583	5.0308	2.8799	3.8957	2.3488	3.1093	2.8772	3.1776
C4	1.4721	2.0987	2.1055		1.0952	1.0865	2.5319	2.8069	2.7674	3.4855	2.5593	3.5040	2.8369	2.8122	1.5439	2.1318
H5	2.1432	2.6285	2.4649	1.0952		1.7524	2.7547	2.5834	3.0864	3.7634	2.8181	3.7983	3.2208	2.6316	2.1639	3.0369
H6	2.0733	2.2985	2.9451	1.0865	1.7524		2.7136	3.0913	2.4996	3.7096	3.4860	4.3113	3.8191	3.7967	2.1531	2.4515
C7	3.8527	4.5840	4.2920	2.5319	2.7547	2.7136		1.0892	1.0881	1.0874	2.5417	2.7549	3.4953	2.8276	1.5444	2.1561
H8	4.1991	4.8976	4.5191	2.8069	2.5834	3.0913	1.0892		1.7599	1.7572	2.8099	3.1085	3.8266	2.6591	2.1874	3.0684
H9	4.1189	4.6722	4.7583	2.7674	3.0864	2.4996	1.0881	1.7599		1.7571	3.4964	3.7581	4.3435	3.8290	2.1888	2.5035
H10	4.6729	5.4747	5.0308	3.4855	3.7634	3.7096	1.0874	1.7572	1.7571		2.7787	2.5469	3.7618	3.1712	2.1837	2.5055
C11	3.0424	4.0316	2.8799	2.5593	2.8181	3.4860	2.5417	2.8099	3.4964	2.7787		1.0875	1.0863	1.0900	1.5442	2.1482
H12	4.0357	5.0281	3.8957	3.5040	3.7983	4.3113	2.7549	3.1085	3.7581	2.5469	1.0875		1.7517	1.7578	2.1808	2.5125
H13	2.7536	3.7317	2.3488	2.8369	3.2208	3.8191	3.4953	3.8266	4.3435	3.7618	1.0863	1.7517		1.7646	2.1903	2.4756
H14	3.4078	4.3311	3.1093	2.8122	2.6316	3.7967	2.8276	2.6591	3.8290	3.1712	1.0900	1.7578	1.7646		2.1862	3.0618
C15	2.5080	3.3717	2.8772	1.5439	2.1639	2.1531	1.5444	2.1874	2.1888	2.1837	1.5442	2.1808	2.1903	2.1862		1.0876
H16	2.6928	3.4878	3.1776	2.1318	3.0369	2.4515	2.1561	3.0684	2.5035	2.5055	2.1482	2.5125	2.4756	3.0618	1.0876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	112.359	N1	C4	H6	107.292
N1	C4	C15	112.491	H2	N1	H3	111.871
H2	N1	C4	114.955	H3	N1	C4	115.565
C4	C15	C7	110.135	C4	C15	C11	111.939
C4	C15	H16	106.933	H5	C4	H6	106.876
H5	C4	C15	108.971	H6	C4	C15	108.624
C7	C15	C11	110.757	C7	C15	H16	108.765
H8	C7	H9	107.864	H8	C7	H10	107.671
H8	C7	C15	111.135	H9	C7	H10	107.742
H9	C7	C15	111.316	H10	C7	C15	110.948
C11	C15	H16	108.169	H12	C11	H13	107.378
H12	C11	H14	107.659	H12	C11	C15	110.730
H13	C11	H14	108.347	H13	C11	C15	111.557
H14	C11	C15	111.006

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

using model chemistry: HF/CEP-121G

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	-0.715
2	H	0.287
3	H	0.285
4	C	-0.152
5	H	0.105
6	H	0.131
7	C	-0.491
8	H	0.131
9	H	0.142
10	H	0.147
11	C	-0.516
12	H	0.145
13	H	0.153
14	H	0.130
15	C	0.099
16	H	0.121

	x	y	z	Total
	-0.322	-0.282	1.089	1.170
CHELPG
AIM
ESP

	x	y	z
x	8.179	-0.010	0.056
y	-0.010	7.716	0.028
z	0.056	0.028	6.892

<r²>	128.890
(<r²>)^1/2	11.353

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

using model chemistry: HF/CEP-121G

States and conformations

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