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	hartrees
Energy at 0K	-173.237011
Energy at 298.15K	-173.247447
HF Energy	-173.237011
Nuclear repulsion energy	130.906839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3415	0.67
2	A'	3272	2946	79.08
3	A'	3219	2899	75.02
4	A'	3194	2875	21.42
5	A'	3183	2866	79.90
6	A'	1833	1651	45.10
7	A'	1658	1493	10.11
8	A'	1646	1482	1.84
9	A'	1643	1479	0.02
10	A'	1565	1409	7.58
11	A'	1536	1383	4.98
12	A'	1467	1320	2.68
13	A'	1230	1107	2.56
14	A'	1188	1070	35.21
15	A'	1110	999	3.07
16	A'	962	866	25.59
17	A'	639	576	362.66
18	A'	473	426	16.78
19	A'	287	258	5.92
20	A"	3918	3528	4.51
21	A"	3278	2952	179.08
22	A"	3262	2937	4.85
23	A"	3224	2903	10.28
24	A"	1648	1484	9.65
25	A"	1485	1337	0.12
26	A"	1435	1292	0.00
27	A"	1359	1224	0.07
28	A"	1101	992	0.80
29	A"	935	842	0.44
30	A"	812	731	3.02
31	A"	250	226	20.72
32	A"	223	200	36.74
33	A"	135	122	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.440	1.300	0.000
C2	0.000	0.761	0.000
C3	-0.052	-0.779	0.000
N4	-1.396	-1.356	0.000
H5	1.454	2.385	0.000
H6	1.983	0.961	0.877
H7	1.983	0.961	-0.877
H8	-0.532	1.134	0.872
H9	-0.532	1.134	-0.872
H10	0.475	-1.157	-0.869
H11	0.475	-1.157	0.869
H12	-1.930	-1.230	-0.833
H13	-1.930	-1.230	0.833

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5372	2.5588	3.8853	1.0847	1.0859	1.0859	2.1619	2.1619	2.7786	2.7786	4.2957	4.2957
C2	1.5372		1.5409	2.5361	2.1792	2.1773	2.1773	1.0871	1.0871	2.1586	2.1586	2.8958	2.8958
C3	2.5588	1.5409		1.4624	3.5037	2.8175	2.8175	2.1561	2.1561	1.0844	1.0844	2.1034	2.1034
N4	3.8853	2.5361	1.4624		4.7026	4.1899	4.1899	2.7764	2.7764	2.0726	2.0726	0.9975	0.9975
H5	1.0847	2.1792	3.5037	4.7026		1.7537	1.7537	2.5032	2.5032	3.7754	3.7754	5.0213	5.0213
H6	1.0859	2.1773	2.8175	4.1899	1.7537		1.7544	2.5203	3.0678	3.1315	2.5997	4.7999	4.4852
H7	1.0859	2.1773	2.8175	4.1899	1.7537	1.7544		3.0678	2.5203	2.5997	3.1315	4.4852	4.7999
H8	2.1619	1.0871	2.1561	2.7764	2.5032	2.5203	3.0678		1.7438	3.0482	2.5024	3.2330	2.7473
H9	2.1619	1.0871	2.1561	2.7764	2.5032	3.0678	2.5203	1.7438		2.5024	3.0482	2.7473	3.2330
H10	2.7786	2.1586	1.0844	2.0726	3.7754	3.1315	2.5997	3.0482	2.5024		1.7374	2.4071	2.9475
H11	2.7786	2.1586	1.0844	2.0726	3.7754	2.5997	3.1315	2.5024	3.0482	1.7374		2.9475	2.4071
H12	4.2957	2.8958	2.1034	0.9975	5.0213	4.7999	4.4852	3.2330	2.7473	2.4071	2.9475		1.6654
H13	4.2957	2.8958	2.1034	0.9975	5.0213	4.4852	4.7999	2.7473	3.2330	2.9475	2.4071	1.6654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.464	C1	C2	H8	109.745
C1	C2	H9	109.745	C2	C1	H5	111.261
C2	C1	H6	111.042	C2	C1	H7	111.042
C2	C3	N4	115.202	C2	C3	H10	109.382
C2	C3	H11	109.382	C3	C2	H8	109.033
C3	C2	H9	109.033	C3	N4	H12	116.261
C3	N4	H13	116.261	N4	C3	H10	108.025
N4	C3	H11	108.025	H5	C1	H6	107.788
H5	C1	H7	107.788	H6	C1	H7	107.761
H8	C2	H9	106.648	H10	C3	H11	106.465
H12	N4	H13	113.193

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)

using model chemistry: HF/SDD

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	C	-0.563
2	C	-0.259
3	C	-0.177
4	N	-0.749
5	H	0.182
6	H	0.171
7	H	0.171
8	H	0.151
9	H	0.151
10	H	0.164
11	H	0.164
12	H	0.297
13	H	0.297

	x	y	z	Total
	-0.263	1.334	0.000	1.359
CHELPG
AIM
ESP

	x	y	z
x	5.825	0.517	0.000
y	0.517	5.318	0.000
z	0.000	0.000	5.320

<r²>	113.974
(<r²>)^1/2	10.676

All results from a given calculation for NH2CH2CH2CH3 (1-Propanamine)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)