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	hartrees
Energy at 0K	-212.349960
Energy at 298.15K	-212.362993
Nuclear repulsion energy	193.777837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3811	3471	2.12
2	A	3734	3400	0.31
3	A	3235	2946	54.68
4	A	3228	2939	84.20
5	A	3224	2935	96.48
6	A	3213	2926	16.82
7	A	3201	2915	27.04
8	A	3171	2887	17.23
9	A	3158	2875	34.38
10	A	3151	2869	36.23
11	A	3099	2822	65.85
12	A	1784	1625	37.13
13	A	1617	1473	9.26
14	A	1610	1466	4.18
15	A	1602	1459	4.85
16	A	1592	1449	1.49
17	A	1584	1443	0.90
18	A	1551	1413	8.07
19	A	1525	1389	3.51
20	A	1517	1381	6.95
21	A	1477	1345	0.85
22	A	1449	1319	0.09
23	A	1410	1284	7.61
24	A	1319	1201	0.06
25	A	1282	1167	1.02
26	A	1256	1144	6.55
27	A	1163	1059	1.45
28	A	1160	1056	27.61
29	A	1033	940	0.34
30	A	1003	913	0.41
31	A	992	903	32.89
32	A	989	900	8.39
33	A	901	821	86.70
34	A	845	770	3.09
35	A	514	468	5.99
36	A	446	406	0.58
37	A	390	355	0.31
38	A	294	268	23.13
39	A	286	260	0.89
40	A	251	229	17.36
41	A	229	208	7.79
42	A	126	115	3.68

Atom	x (Å)	y (Å)	z (Å)
N1	-2.012	-0.024	-0.190
H2	-2.808	-0.584	0.049
H3	-2.138	0.862	0.260
C4	-0.778	-0.672	0.242
H5	-0.682	-0.713	1.335
H6	-0.814	-1.704	-0.109
C7	1.721	-0.804	0.022
H8	1.876	-0.827	1.103
H9	1.647	-1.836	-0.326
H10	2.611	-0.364	-0.430
C11	0.605	1.455	0.110
H12	1.509	1.905	-0.303
H13	-0.238	2.061	-0.220
H14	0.670	1.523	1.200
C15	0.468	-0.002	-0.341
H16	0.356	-0.010	-1.428

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0020	1.0021	1.4589	2.1377	2.0646	3.8192	4.1749	4.0847	4.6412	3.0212	4.0161	2.7376	3.3937	2.4849	2.6721
H2	1.0020		1.6075	2.0408	2.4884	2.2926	4.5344	4.8072	4.6425	5.4443	3.9763	4.9953	3.6974	4.2261	3.3504	3.5387
H3	1.0021	1.6075		2.0505	2.4000	2.9113	4.2104	4.4358	4.6850	4.9530	2.8108	3.8348	2.2972	3.0343	2.8112	3.1353
C4	1.4589	2.0408	2.0505		1.0981	1.0905	2.5125	2.7945	2.7492	3.4689	2.5411	3.4887	2.8241	2.7987	1.5310	2.1251
H5	2.1377	2.4884	2.4000	1.0981		1.7567	2.7402	2.5709	3.0733	3.7527	2.8035	3.7869	3.2114	2.6166	2.1542	3.0346
H6	2.0646	2.2926	2.9113	1.0905	1.7567		2.6931	3.0782	2.4737	3.6915	3.4701	4.2961	3.8102	3.7852	2.1435	2.4452
C7	3.8192	4.5344	4.2104	2.5125	2.7402	2.6931		1.0927	1.0914	1.0908	2.5211	2.7366	3.4792	2.8118	1.5310	2.1436
H8	4.1749	4.8072	4.4358	2.7945	2.5709	3.0782	1.0927		1.7650	1.7625	2.7938	3.0941	3.8154	2.6423	2.1787	3.0632
H9	4.0847	4.6425	4.6850	2.7492	3.0733	2.4737	1.0914	1.7650		1.7625	3.4792	3.7432	4.3298	3.8161	2.1797	2.4926
H10	4.6412	5.4443	4.9530	3.4689	3.7527	3.6915	1.0908	1.7625	1.7625		2.7609	2.5254	3.7470	3.1596	2.1745	2.4905
C11	3.0212	3.9763	2.8108	2.5411	2.8035	3.4701	2.5211	2.7938	3.4792	2.7609		1.0909	1.0899	1.0934	1.5315	2.1385
H12	4.0161	4.9953	3.8348	3.4887	3.7869	4.2961	2.7366	3.0941	3.7432	2.5254	1.0909		1.7560	1.7633	2.1726	2.5016
H13	2.7376	3.6974	2.2972	2.8241	3.2114	3.8102	3.4792	3.8154	4.3298	3.7470	1.0899	1.7560		1.7695	2.1839	2.4695
H14	3.3937	4.2261	3.0343	2.7987	2.6166	3.7852	2.8118	2.6423	3.8161	3.1596	1.0934	1.7633	1.7695		2.1772	3.0580
C15	2.4849	3.3504	2.8112	1.5310	2.1542	2.1435	1.5310	2.1787	2.1797	2.1745	1.5315	2.1726	2.1839	2.1772		1.0925
H16	2.6721	3.5387	3.1353	2.1251	3.0346	2.4452	2.1436	3.0632	2.4926	2.4905	2.1385	2.5016	2.4695	3.0580	1.0925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	112.688	N1	C4	H6	107.277
N1	C4	C15	112.400	H2	N1	H3	106.666
H2	N1	C4	110.681	H3	N1	C4	111.512
C4	C15	C7	110.276	C4	C15	C11	112.141
C4	C15	H16	107.007	H5	C4	H6	106.772
H5	C4	C15	108.928	H6	C4	C15	108.534
C7	C15	C11	110.816	C7	C15	H16	108.431
H8	C7	H9	107.824	H8	C7	H10	107.644
H8	C7	C15	111.178	H9	C7	H10	107.736
H9	C7	C15	111.336	H10	C7	C15	110.955
C11	C15	H16	108.000	H12	C11	H13	107.260
H12	C11	H14	107.652	H12	C11	C15	110.764
H13	C11	H14	108.286	H13	C11	C15	111.729
H14	C11	C15	110.976

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.321
2	H	-0.050
3	H	0.012
4	C	1.000
5	H	-0.118
6	H	-0.197
7	C	0.765
8	H	-0.019
9	H	-0.086
10	H	-0.088
11	C	0.805
12	H	-0.087
13	H	-0.111
14	H	-0.019
15	C	-1.343
16	H	-0.144

	x	y	z	Total
	-0.114	-0.178	1.127	1.146
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>	150.746
(<r²>)^1/2	12.278

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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