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	hartrees
Energy at 0K	-174.397746
Energy at 298.15K	-174.408089
HF Energy	-174.397746
Nuclear repulsion energy	131.391738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3393	0.60
2	A'	3147	3011	33.22
3	A'	3062	2929	58.60
4	A'	3058	2925	38.39
5	A'	3045	2912	16.99
6	A'	1672	1599	33.40
7	A'	1512	1446	7.65
8	A'	1498	1433	0.99
9	A'	1488	1423	0.05
10	A'	1413	1351	2.27
11	A'	1404	1343	9.93
12	A'	1323	1265	5.81
13	A'	1144	1094	4.76
14	A'	1117	1068	21.20
15	A'	1055	1009	0.14
16	A'	907	868	56.88
17	A'	817	781	161.20
18	A'	445	426	4.65
19	A'	259	248	5.01
20	A"	3641	3483	1.39
21	A"	3138	3002	56.18
22	A"	3108	2973	41.29
23	A"	3079	2945	2.25
24	A"	1503	1438	9.61
25	A"	1387	1327	0.15
26	A"	1324	1266	0.41
27	A"	1238	1185	0.00
28	A"	1030	985	0.00
29	A"	856	819	1.35
30	A"	743	711	2.10
31	A"	276	264	45.24
32	A"	221	211	10.96
33	A"	129	124	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.425	1.286	0.000
C2	0.000	0.751	0.000
C3	-0.057	-0.775	0.000
N4	-1.382	-1.373	0.000
H5	1.446	2.378	0.000
H6	1.975	0.945	0.882
H7	1.975	0.945	-0.882
H8	-0.540	1.127	0.877
H9	-0.540	1.127	-0.877
H10	0.482	-1.156	-0.874
H11	0.482	-1.156	0.874
H12	-1.910	-1.084	-0.815
H13	-1.910	-1.084	0.815

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5225	2.5385	3.8669	1.0919	1.0935	1.0935	2.1577	2.1577	2.7601	2.7601	4.1718	4.1718
C2	1.5225		1.5270	2.5342	2.1763	2.1713	2.1713	1.0963	1.0963	2.1526	2.1526	2.7710	2.7710
C3	2.5385	1.5270		1.4542	3.4923	2.8038	2.8038	2.1498	2.1498	1.0952	1.0952	2.0478	2.0478
N4	3.8669	2.5342	1.4542		4.6973	4.1735	4.1735	2.7805	2.7805	2.0703	2.0703	1.0130	1.0130
H5	1.0919	2.1763	3.4923	4.6973		1.7638	1.7638	2.5047	2.5047	3.7658	3.7658	4.8894	4.8894
H6	1.0935	2.1713	2.8038	4.1735	1.7638		1.7633	2.5211	3.0738	3.1183	2.5772	4.6992	4.3828
H7	1.0935	2.1713	2.8038	4.1735	1.7638	1.7633		3.0738	2.5211	2.5772	3.1183	4.3828	4.6992
H8	2.1577	1.0963	2.1498	2.7805	2.5047	2.5211	3.0738		1.7536	3.0536	2.5020	3.1032	2.6022
H9	2.1577	1.0963	2.1498	2.7805	2.5047	3.0738	2.5211	1.7536		2.5020	3.0536	2.6022	3.1032
H10	2.7601	2.1526	1.0952	2.0703	3.7658	3.1183	2.5772	3.0536	2.5020		1.7477	2.3937	2.9289
H11	2.7601	2.1526	1.0952	2.0703	3.7658	2.5772	3.1183	2.5020	3.0536	1.7477		2.9289	2.3937
H12	4.1718	2.7710	2.0478	1.0130	4.8894	4.6992	4.3828	3.1032	2.6022	2.3937	2.9289		1.6300
H13	4.1718	2.7710	2.0478	1.0130	4.8894	4.3828	4.6992	2.6022	3.1032	2.9289	2.3937	1.6300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.703	C1	C2	H8	109.891
C1	C2	H9	109.891	C2	C1	H5	111.640
C2	C1	H6	111.140	C2	C1	H7	111.140
C2	C3	N4	116.415	C2	C3	H10	109.248
C2	C3	H11	109.248	C3	C2	H8	108.962
C3	C2	H9	108.962	C3	N4	H12	110.934
C3	N4	H13	110.934	N4	C3	H10	107.775
N4	C3	H11	107.775	H5	C1	H6	107.625
H5	C1	H7	107.625	H6	C1	H7	107.474
H8	C2	H9	106.219	H10	C3	H11	105.865
H12	N4	H13	107.139

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

using model chemistry: B1B95/6-31+G**

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	-0.587
2	C	-0.144
3	C	-0.306
4	N	-0.614
5	H	0.159
6	H	0.157
7	H	0.157
8	H	0.149
9	H	0.149
10	H	0.150
11	H	0.150
12	H	0.289
13	H	0.289

	x	y	z	Total
	-0.139	1.498	0.000	1.505
CHELPG
AIM
ESP

	x	y	z
x	7.239	0.587	0.000
y	0.587	7.053	0.000
z	0.000	0.000	6.120

<r²>	112.628
(<r²>)^1/2	10.613

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

using model chemistry: B1B95/6-31+G**

States and conformations

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