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	hartrees
Energy at 0K	-174.010824
Energy at 298.15K	-174.021294
HF Energy	-173.309079
Nuclear repulsion energy	131.362679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3349	0.11
2	A'	3200	3022	19.57
3	A'	3105	2933	39.17
4	A'	3102	2929	26.98
5	A'	3091	2919	4.11
6	A'	1682	1588	22.30
7	A'	1539	1454	4.16
8	A'	1525	1441	0.76
9	A'	1512	1429	0.09
10	A'	1431	1351	3.03
11	A'	1413	1334	4.60
12	A'	1336	1262	7.38
13	A'	1167	1102	4.98
14	A'	1125	1062	11.67
15	A'	1067	1008	1.19
16	A'	945	892	122.58
17	A'	872	824	66.73
18	A'	451	426	2.54
19	A'	264	249	3.18
20	A"	3641	3439	1.30
21	A"	3196	3018	30.67
22	A"	3162	2986	29.89
23	A"	3137	2963	0.75
24	A"	1532	1447	6.51
25	A"	1408	1330	0.29
26	A"	1340	1266	0.45
27	A"	1258	1188	0.02
28	A"	1045	987	0.04
29	A"	868	820	1.45
30	A"	753	711	2.65
31	A"	299	282	42.03
32	A"	234	221	6.02
33	A"	137	130	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-1.431	1.274	0.000
C2	0.000	0.747	0.000
C3	0.055	-0.779	0.000
N4	1.392	-1.366	0.000
H5	-1.454	2.364	0.000
H6	-1.975	0.928	0.881
H7	-1.975	0.928	-0.881
H8	0.537	1.122	0.877
H9	0.537	1.122	-0.877
H10	-0.479	-1.159	0.876
H11	-0.479	-1.159	-0.876
H12	1.901	-1.019	-0.806
H13	1.901	-1.019	0.806

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5247	2.5339	3.8653	1.0906	1.0918	1.0918	2.1597	2.1597	2.7558	2.7558	4.1240	4.1240
C2	1.5247		1.5268	2.5308	2.1745	2.1701	2.1701	1.0949	1.0949	2.1523	2.1523	2.7169	2.7169
C3	2.5339	1.5268		1.4606	3.4863	2.7945	2.7945	2.1484	2.1484	1.0941	1.0941	2.0284	2.0284
N4	3.8653	2.5308	1.4606		4.6922	4.1685	4.1685	2.7740	2.7740	2.0763	2.0763	1.0142	1.0142
H5	1.0906	2.1745	3.4863	4.6922		1.7637	1.7637	2.5050	2.5050	3.7595	3.7595	4.8322	4.8322
H6	1.0918	2.1701	2.7945	4.1685	1.7637		1.7624	2.5190	3.0722	2.5681	3.1115	4.6537	4.3380
H7	1.0918	2.1701	2.7945	4.1685	1.7637	1.7624		3.0722	2.5190	3.1115	2.5681	4.3380	4.6537
H8	2.1597	1.0949	2.1484	2.7740	2.5050	2.5190	3.0722		1.7550	2.4978	3.0516	3.0461	2.5399
H9	2.1597	1.0949	2.1484	2.7740	2.5050	3.0722	2.5190	1.7550		3.0516	2.4978	2.5399	3.0461
H10	2.7558	2.1523	1.0941	2.0763	3.7595	2.5681	3.1115	2.4978	3.0516		1.7513	2.9174	2.3853
H11	2.7558	2.1523	1.0941	2.0763	3.7595	3.1115	2.5681	3.0516	2.4978	1.7513		2.3853	2.9174
H12	4.1240	2.7169	2.0284	1.0142	4.8322	4.6537	4.3380	3.0461	2.5399	2.9174	2.3853		1.6111
H13	4.1240	2.7169	2.0284	1.0142	4.8322	4.3380	4.6537	2.5399	3.0461	2.3853	2.9174	1.6111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.271	C1	C2	H8	109.978
C1	C2	H9	109.978	C2	C1	H5	111.420
C2	C1	H6	110.984	C2	C1	H7	110.984
C2	C3	N4	115.790	C2	C3	H10	109.291
C2	C3	H11	109.291	C3	C2	H8	108.950
C3	C2	H9	108.950	C3	N4	H12	108.753
C3	N4	H13	108.753	N4	C3	H10	107.865
N4	C3	H11	107.865	H5	C1	H6	107.833
H5	C1	H7	107.833	H6	C1	H7	107.624
H8	C2	H9	106.540	H10	C3	H11	106.322
H12	N4	H13	105.169

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

using model chemistry: MP2/6-31G(2df,p)

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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