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	hartrees
Energy at 0K	-31.310069
Energy at 298.15K	-31.320571
HF Energy	-31.310069
Nuclear repulsion energy	77.357097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3405	0.80
2	A'	3223	2941	80.06
3	A'	3166	2889	73.06
4	A'	3141	2866	20.28
5	A'	3129	2855	78.86
6	A'	1840	1679	42.57
7	A'	1650	1505	6.86
8	A'	1636	1493	1.44
9	A'	1630	1488	0.17
10	A'	1552	1417	4.63
11	A'	1527	1394	6.66
12	A'	1452	1325	6.37
13	A'	1220	1113	3.04
14	A'	1182	1079	34.58
15	A'	1102	1006	2.61
16	A'	954	871	25.31
17	A'	710	647	332.07
18	A'	470	429	8.16
19	A'	284	259	5.02
20	A"	3857	3520	0.23
21	A"	3229	2946	183.31
22	A"	3210	2929	1.72
23	A"	3172	2895	10.26
24	A"	1637	1494	7.39
25	A"	1484	1354	0.05
26	A"	1426	1301	0.08
27	A"	1351	1233	0.16
28	A"	1099	1003	0.32
29	A"	929	848	0.65
30	A"	805	735	1.56
31	A"	255	232	35.13
32	A"	225	205	20.96
33	A"	130	119	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.442	1.307	0.000
C2	0.000	0.761	0.000
C3	-0.051	-0.783	0.000
N4	-1.399	-1.367	0.000
H5	1.453	2.394	0.000
H6	1.988	0.970	0.879
H7	1.988	0.970	-0.879
H8	-0.534	1.135	0.874
H9	-0.534	1.135	-0.874
H10	0.477	-1.163	-0.871
H11	0.477	-1.163	0.871
H12	-1.933	-1.208	-0.830
H13	-1.933	-1.208	0.830

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5418	2.5684	3.9017	1.0869	1.0882	1.0882	2.1674	2.1674	2.7910	2.7910	4.2900	4.2900
C2	1.5418		1.5454	2.5473	2.1851	2.1837	2.1837	1.0897	1.0897	2.1655	2.1655	2.8815	2.8815
C3	2.5684	1.5454		1.4694	3.5147	2.8289	2.8289	2.1619	2.1619	1.0870	1.0870	2.1004	2.1004
N4	3.9017	2.5473	1.4694		4.7199	4.2081	4.2081	2.7876	2.7876	2.0786	2.0786	0.9993	0.9993
H5	1.0869	2.1851	3.5147	4.7199		1.7569	1.7569	2.5090	2.5090	3.7895	3.7895	5.0123	5.0123
H6	1.0882	2.1837	2.8289	4.2081	1.7569		1.7577	2.5275	3.0756	3.1455	2.6139	4.7997	4.4857
H7	1.0882	2.1837	2.8289	4.2081	1.7569	1.7577		3.0756	2.5275	2.6139	3.1455	4.4857	4.7997
H8	2.1674	1.0897	2.1619	2.7876	2.5090	2.5275	3.0756		1.7472	3.0568	2.5101	3.2164	2.7288
H9	2.1674	1.0897	2.1619	2.7876	2.5090	3.0756	2.5275	1.7472		2.5101	3.0568	2.7288	3.2164
H10	2.7910	2.1655	1.0870	2.0786	3.7895	3.1455	2.6139	3.0568	2.5101		1.7419	2.4109	2.9500
H11	2.7910	2.1655	1.0870	2.0786	3.7895	2.6139	3.1455	2.5101	3.0568	1.7419		2.9500	2.4109
H12	4.2900	2.8815	2.1004	0.9993	5.0123	4.7997	4.4857	3.2164	2.7288	2.4109	2.9500		1.6591
H13	4.2900	2.8815	2.1004	0.9993	5.0123	4.4857	4.7997	2.7288	3.2164	2.9500	2.4109	1.6591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.602	C1	C2	H8	109.704
C1	C2	H9	109.704	C2	C1	H5	111.271
C2	C1	H6	111.088	C2	C1	H7	111.088
C2	C3	N4	115.306	C2	C3	H10	109.468
C2	C3	H11	109.468	C3	C2	H8	109.032
C3	C2	H9	109.032	C3	N4	H12	115.272
C3	N4	H13	115.272	N4	C3	H10	107.863
N4	C3	H11	107.863	H5	C1	H6	107.748
H5	C1	H7	107.748	H6	C1	H7	107.731
H8	C2	H9	106.581	H10	C3	H11	106.503
H12	N4	H13	112.219

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

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	C	-0.460
2	C	-0.173
3	C	-0.129
4	N	-0.690
5	H	0.147
6	H	0.136
7	H	0.136
8	H	0.108
9	H	0.108
10	H	0.131
11	H	0.131
12	H	0.277
13	H	0.277

	x	y	z	Total
	-0.236	1.377	0.000	1.397
CHELPG
AIM
ESP

	x	y	z
x	6.337	0.427	0.000
y	0.427	5.930	0.000
z	0.000	0.000	5.829

<r²>	97.019
(<r²>)^1/2	9.850

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

using model chemistry: HF/CEP-121G

States and conformations

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