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	hartrees
Energy at 0K	-174.295968
Energy at 298.15K	-174.306404
HF Energy	-174.295968
Nuclear repulsion energy	131.285952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3363	0.88
2	A'	3148	3004	31.02
3	A'	3060	2920	41.01
4	A'	3050	2911	52.50
5	A'	3038	2899	10.40
6	A'	1676	1599	22.72
7	A'	1519	1450	4.90
8	A'	1504	1435	0.84
9	A'	1493	1425	0.18
10	A'	1420	1355	1.82
11	A'	1412	1347	7.36
12	A'	1328	1268	8.24
13	A'	1158	1105	2.93
14	A'	1118	1067	16.25
15	A'	1060	1012	0.64
16	A'	924	882	112.25
17	A'	854	815	107.48
18	A'	451	430	3.50
19	A'	264	252	4.08
20	A"	3614	3449	0.03
21	A"	3137	2993	50.27
22	A"	3100	2959	44.60
23	A"	3073	2932	1.55
24	A"	1509	1440	7.52
25	A"	1399	1335	0.37
26	A"	1330	1269	0.46
27	A"	1248	1191	0.02
28	A"	1039	991	0.00
29	A"	863	823	1.63
30	A"	748	714	3.18
31	A"	308	294	49.27
32	A"	230	219	5.68
33	A"	135	129	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.424	1.289	0.000
C2	0.000	0.747	0.000
C3	-0.056	-0.780	0.000
N4	-1.383	-1.377	0.000
H5	1.441	2.383	0.000
H6	1.976	0.949	0.883
H7	1.976	0.949	-0.883
H8	-0.543	1.124	0.878
H9	-0.543	1.124	-0.878
H10	0.487	-1.161	-0.875
H11	0.487	-1.161	0.875
H12	-1.902	-1.052	-0.811
H13	-1.902	-1.052	0.811

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5234	2.5441	3.8712	1.0939	1.0956	1.0956	2.1600	2.1600	2.7656	2.7656	4.1478	4.1478
C2	1.5234		1.5287	2.5347	2.1796	2.1737	2.1737	1.0990	1.0990	2.1555	2.1555	2.7415	2.7415
C3	2.5441	1.5287		1.4552	3.4994	2.8105	2.8105	2.1529	2.1529	1.0981	1.0981	2.0349	2.0349
N4	3.8712	2.5347	1.4552		4.7020	4.1801	4.1801	2.7805	2.7805	2.0761	2.0761	1.0158	1.0158
H5	1.0939	2.1796	3.4994	4.7020		1.7671	1.7671	2.5080	2.5080	3.7733	3.7733	4.8616	4.8616
H6	1.0956	2.1737	2.8105	4.1801	1.7671		1.7658	2.5248	3.0784	3.1244	2.5828	4.6815	4.3650
H7	1.0956	2.1737	2.8105	4.1801	1.7671	1.7658		3.0784	2.5248	2.5828	3.1244	4.3650	4.6815
H8	2.1600	1.0990	2.1529	2.7805	2.5080	2.5248	3.0784		1.7565	3.0590	2.5065	3.0722	2.5672
H9	2.1600	1.0990	2.1529	2.7805	2.5080	3.0784	2.5248	1.7565		2.5065	3.0590	2.5672	3.0722
H10	2.7656	2.1555	1.0981	2.0761	3.7733	3.1244	2.5828	3.0590	2.5065		1.7505	2.3926	2.9263
H11	2.7656	2.1555	1.0981	2.0761	3.7733	2.5828	3.1244	2.5065	3.0590	1.7505		2.9263	2.3926
H12	4.1478	2.7415	2.0349	1.0158	4.8616	4.6815	4.3650	3.0722	2.5672	2.3926	2.9263		1.6215
H13	4.1478	2.7415	2.0349	1.0158	4.8616	4.3650	4.6815	2.5672	3.0722	2.9263	2.3926	1.6215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.931	C1	C2	H8	109.853
C1	C2	H9	109.853	C2	C1	H5	111.719
C2	C1	H6	111.142	C2	C1	H7	111.142
C2	C3	N4	116.285	C2	C3	H10	109.187
C2	C3	H11	109.187	C3	C2	H8	108.934
C3	C2	H9	108.934	C3	N4	H12	109.595
C3	N4	H13	109.595	N4	C3	H10	107.981
N4	C3	H11	107.981	H5	C1	H6	107.623
H5	C1	H7	107.623	H6	C1	H7	107.388
H8	C2	H9	106.100	H10	C3	H11	105.702
H12	N4	H13	105.904

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

using model chemistry: HSEh1PBE/6-31G**

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	-0.393
2	C	-0.247
3	C	-0.107
4	N	-0.626
5	H	0.130
6	H	0.130
7	H	0.130
8	H	0.115
9	H	0.115
10	H	0.127
11	H	0.127
12	H	0.250
13	H	0.250

	x	y	z
x	6.481	0.546	0.000
y	0.546	5.928	0.000
z	0.000	0.000	5.730

<r²>	112.190
(<r²>)^1/2	10.592

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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