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	hartrees
Energy at 0K	-174.459787
Energy at 298.15K	-174.470185
HF Energy	-174.459787
Nuclear repulsion energy	131.090506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3366	3.27
2	A'	3107	2991	42.04
3	A'	3034	2921	69.38
4	A'	3028	2915	30.59
5	A'	3013	2900	22.38
6	A'	1717	1653	31.34
7	A'	1520	1463	8.64
8	A'	1504	1448	1.38
9	A'	1491	1435	0.24
10	A'	1417	1364	5.56
11	A'	1405	1353	6.02
12	A'	1330	1280	5.58
13	A'	1149	1106	3.22
14	A'	1103	1062	14.34
15	A'	1046	1007	0.57
16	A'	922	888	136.42
17	A'	849	817	100.93
18	A'	445	428	3.66
19	A'	261	252	4.48
20	A"	3576	3442	0.92
21	A"	3100	2984	75.59
22	A"	3071	2957	40.87
23	A"	3039	2926	3.70
24	A"	1513	1457	9.93
25	A"	1407	1354	0.43
26	A"	1335	1285	0.67
27	A"	1247	1200	0.02
28	A"	1044	1005	0.00
29	A"	862	830	1.64
30	A"	743	715	2.88
31	A"	297	286	48.37
32	A"	224	215	5.82
33	A"	130	126	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.423	1.298	0.000
C2	0.000	0.749	0.000
C3	-0.054	-0.781	0.000
N4	-1.383	-1.384	0.000
H5	1.434	2.392	0.000
H6	1.979	0.964	0.882
H7	1.979	0.964	-0.882
H8	-0.544	1.124	0.877
H9	-0.544	1.124	-0.877
H10	0.487	-1.165	-0.874
H11	0.487	-1.165	0.874
H12	-1.905	-1.072	-0.812
H13	-1.905	-1.072	0.812

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5251	2.5505	3.8810	1.0936	1.0950	1.0950	2.1607	2.1607	2.7765	2.7765	4.1651	4.1651
C2	1.5251		1.5309	2.5414	2.1809	2.1773	2.1773	1.0984	1.0984	2.1595	2.1595	2.7571	2.7571
C3	2.5505	1.5309		1.4589	3.5047	2.8210	2.8210	2.1542	2.1542	1.0969	1.0969	2.0422	2.0422
N4	3.8810	2.5414	1.4589		4.7104	4.1942	4.1942	2.7859	2.7859	2.0750	2.0750	1.0150	1.0150
H5	1.0936	2.1809	3.5047	4.7104		1.7643	1.7643	2.5081	2.5081	3.7834	3.7834	4.8788	4.8788
H6	1.0950	2.1773	2.8210	4.1942	1.7643		1.7641	2.5284	3.0801	3.1377	2.6004	4.7011	4.3857
H7	1.0950	2.1773	2.8210	4.1942	1.7643	1.7641		3.0801	2.5284	2.6004	3.1377	4.3857	4.7011
H8	2.1607	1.0984	2.1542	2.7859	2.5081	2.5284	3.0801		1.7541	3.0610	2.5108	3.0864	2.5838
H9	2.1607	1.0984	2.1542	2.7859	2.5081	3.0801	2.5284	1.7541		2.5108	3.0610	2.5838	3.0864
H10	2.7765	2.1595	1.0969	2.0750	3.7834	3.1377	2.6004	3.0610	2.5108		1.7477	2.3942	2.9278
H11	2.7765	2.1595	1.0969	2.0750	3.7834	2.6004	3.1377	2.5108	3.0610	1.7477		2.9278	2.3942
H12	4.1651	2.7571	2.0422	1.0150	4.8788	4.7011	4.3857	3.0864	2.5838	2.3942	2.9278		1.6247
H13	4.1651	2.7571	2.0422	1.0150	4.8788	4.3857	4.7011	2.5838	3.0864	2.9278	2.3942	1.6247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.143	C1	C2	H8	109.823
C1	C2	H9	109.823	C2	C1	H5	111.720
C2	C1	H6	111.347	C2	C1	H7	111.347
C2	C3	N4	116.407	C2	C3	H10	109.417
C2	C3	H11	109.417	C3	C2	H8	108.912
C3	C2	H9	108.912	C3	N4	H12	109.978
C3	N4	H13	109.978	N4	C3	H10	107.717
N4	C3	H11	107.717	H5	C1	H6	107.438
H5	C1	H7	107.438	H6	C1	H7	107.322
H8	C2	H9	105.970	H10	C3	H11	105.618
H12	N4	H13	106.325

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

using model chemistry: B3PW91/6-311G*

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	-0.654
2	C	-0.442
3	C	-0.284
4	N	-0.741
5	H	0.223
6	H	0.218
7	H	0.218
8	H	0.201
9	H	0.201
10	H	0.217
11	H	0.217
12	H	0.313
13	H	0.313

	x	y	z	Total
	-0.248	1.428	0.000	1.450
CHELPG
AIM
ESP

	x	y	z
x	6.869	0.569	0.000
y	0.569	6.420	0.000
z	0.000	0.000	5.966

<r²>	112.952
(<r²>)^1/2	10.628

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

using model chemistry: B3PW91/6-311G*

States and conformations

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