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	hartrees
Energy at 0K	-212.402561
Energy at 298.15K	-212.415545
HF Energy	-212.402561
Nuclear repulsion energy	194.339707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3811	3447	2.97
2	A	3737	3380	0.49
3	A	3218	2911	53.07
4	A	3211	2905	85.21
5	A	3207	2901	87.39
6	A	3196	2891	17.52
7	A	3185	2881	26.90
8	A	3155	2854	30.63
9	A	3148	2848	20.41
10	A	3142	2842	33.48
11	A	3083	2789	63.99
12	A	1796	1624	36.82
13	A	1635	1479	9.90
14	A	1627	1472	3.56
15	A	1620	1466	4.58
16	A	1611	1457	1.58
17	A	1604	1451	0.93
18	A	1561	1412	10.28
19	A	1540	1393	1.84
20	A	1528	1382	6.02
21	A	1492	1349	1.45
22	A	1460	1321	0.18
23	A	1422	1287	7.65
24	A	1326	1200	0.01
25	A	1288	1165	1.19
26	A	1262	1142	6.16
27	A	1161	1051	1.54
28	A	1155	1044	28.06
29	A	1036	937	0.23
30	A	1004	908	0.71
31	A	997	902	9.50
32	A	993	898	22.97
33	A	896	810	99.13
34	A	842	761	4.65
35	A	514	465	6.00
36	A	443	401	0.59
37	A	387	350	0.26
38	A	290	262	16.81
39	A	283	256	3.46
40	A	247	223	16.22
41	A	228	206	11.50
42	A	127	115	3.68

Atom	x (Å)	y (Å)	z (Å)
N1	-2.010	-0.024	-0.189
H2	-2.804	-0.581	0.040
H3	-2.138	0.865	0.244
C4	-0.779	-0.666	0.245
H5	-0.682	-0.700	1.332
H6	-0.813	-1.694	-0.096
C7	1.714	-0.808	0.020
H8	1.867	-0.834	1.095
H9	1.636	-1.832	-0.329
H10	2.600	-0.373	-0.427
C11	0.612	1.451	0.111
H12	1.509	1.895	-0.305
H13	-0.226	2.058	-0.212
H14	0.682	1.518	1.193
C15	0.467	-0.002	-0.341
H16	0.353	-0.009	-1.421

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		0.9971	0.9970	1.4549	2.1290	2.0571	3.8108	4.1632	4.0721	4.6291	3.0228	4.0099	2.7418	3.3960	2.4811	2.6645
H2	0.9971		1.6056	2.0379	2.4876	2.2853	4.5238	4.7957	4.6281	5.4285	3.9756	4.9858	3.6984	4.2301	3.3436	3.5253
H3	0.9970	1.6056		2.0477	2.3987	2.9022	4.2052	4.4327	4.6740	4.9427	2.8144	3.8292	2.2994	3.0462	2.8065	3.1206
C4	1.4549	2.0379	2.0477		1.0917	1.0839	2.5065	2.7837	2.7421	3.4573	2.5369	3.4782	2.8173	2.7937	1.5281	2.1181
H5	2.1290	2.4876	2.3987	1.0917		1.7450	2.7336	2.5635	3.0678	3.7382	2.7921	3.7706	3.1939	2.6082	2.1458	3.0207
H6	2.0571	2.2853	2.9022	1.0839	1.7450		2.6805	3.0566	2.4643	3.6752	3.4598	4.2806	3.8001	3.7709	2.1360	2.4403
C7	3.8108	4.5238	4.2052	2.5065	2.7336	2.6805		1.0859	1.0845	1.0839	2.5155	2.7301	3.4683	2.8018	1.5280	2.1365
H8	4.1632	4.7957	4.4327	2.7837	2.5635	3.0566	1.0859		1.7535	1.7510	2.7869	3.0876	3.8013	2.6353	2.1709	3.0493
H9	4.0721	4.6281	4.6740	2.7421	3.0678	2.4643	1.0845	1.7535		1.7516	3.4675	3.7294	4.3143	3.8010	2.1719	2.4826
H10	4.6291	5.4285	4.9427	3.4573	3.7382	3.6752	1.0839	1.7510	1.7516		2.7515	2.5195	3.7336	3.1429	2.1671	2.4836
C11	3.0228	3.9756	2.8144	2.5369	2.7921	3.4598	2.5155	2.7869	3.4675	2.7515		1.0840	1.0831	1.0867	1.5287	2.1315
H12	4.0099	4.9858	3.8292	3.4782	3.7706	4.2806	2.7301	3.0876	3.7294	2.5195	1.0840		1.7450	1.7518	2.1650	2.4914
H13	2.7418	3.6984	2.2994	2.8173	3.1939	3.8001	3.4683	3.8013	4.3143	3.7336	1.0831	1.7450		1.7577	2.1770	2.4632
H14	3.3960	4.2301	3.0462	2.7937	2.6082	3.7709	2.8018	2.6353	3.8010	3.1429	1.0867	1.7518	1.7577		2.1699	3.0446
C15	2.4811	3.3436	2.8065	1.5281	2.1458	2.1360	1.5280	2.1709	2.1719	2.1671	1.5287	2.1650	2.1770	2.1699		1.0859
H16	2.6645	3.5253	3.1206	2.1181	3.0207	2.4403	2.1365	3.0493	2.4826	2.4836	2.1315	2.4914	2.4632	3.0446	1.0859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	112.668	N1	C4	H6	107.341
N1	C4	C15	112.538	H2	N1	H3	107.257
H2	N1	C4	111.054	H3	N1	C4	111.911
C4	C15	C7	110.202	C4	C15	C11	112.185
C4	C15	H16	107.038	H5	C4	H6	106.663
H5	C4	C15	108.845	H6	C4	C15	108.533
C7	C15	C11	110.760	C7	C15	H16	108.462
H8	C7	H9	107.785	H8	C7	H10	107.606
H8	C7	C15	111.177	H9	C7	H10	107.760
H9	C7	C15	111.346	H10	C7	C15	110.996
C11	C15	H16	108.028	H12	C11	H13	107.266
H12	C11	H14	107.613	H12	C11	C15	110.770
H13	C11	H14	108.210	H13	C11	C15	111.797
H14	C11	C15	111.005

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

using model chemistry: HF/daug-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	-0.747
2	H	0.060
3	H	0.061
4	C	-0.633
5	H	0.549
6	H	0.360
7	C	-1.551
8	H	0.437
9	H	0.325
10	H	0.332
11	C	-1.802
12	H	0.356
13	H	0.474
14	H	0.377
15	C	0.980
16	H	0.422

	x	y	z	Total
	-0.117	-0.166	1.108	1.126
CHELPG
AIM
ESP

	x	y	z
x	9.229	-0.096	0.049
y	-0.096	8.555	-0.047
z	0.049	-0.047	7.678

<r²>	150.076
(<r²>)^1/2	12.251

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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