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	hartrees
Energy at 0K	-173.936883
Energy at 298.15K	-173.947431
HF Energy	-173.300123
Nuclear repulsion energy	131.523039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3566	3332	0.37
2	A'	3227	3016	27.90
3	A'	3129	2923	38.99
4	A'	3124	2919	39.20
5	A'	3112	2908	10.62
6	A'	1703	1592	22.75
7	A'	1570	1467	3.23
8	A'	1556	1454	0.69
9	A'	1544	1442	0.14
10	A'	1467	1371	1.59
11	A'	1448	1353	5.44
12	A'	1365	1275	10.24
13	A'	1184	1106	6.13
14	A'	1136	1062	11.29
15	A'	1081	1010	1.55
16	A'	958	895	124.64
17	A'	884	826	80.83
18	A'	459	429	3.10
19	A'	272	254	4.17
20	A"	3668	3428	0.00
21	A"	3222	3011	42.66
22	A"	3186	2977	42.64
23	A"	3160	2953	2.41
24	A"	1563	1461	5.93
25	A"	1426	1332	0.50
26	A"	1366	1277	0.53
27	A"	1288	1203	0.00
28	A"	1061	991	0.13
29	A"	886	828	1.64
30	A"	763	713	1.59
31	A"	316	295	50.55
32	A"	242	226	5.49
33	A"	142	133	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.423	1.287	0.000
C2	0.000	0.746	0.000
C3	-0.051	-0.779	0.000
N4	-1.385	-1.375	0.000
H5	1.437	2.375	0.000
H6	1.967	0.946	0.879
H7	1.967	0.946	-0.879
H8	-0.538	1.117	0.875
H9	-0.538	1.117	-0.875
H10	0.483	-1.157	-0.874
H11	0.483	-1.157	0.874
H12	-1.898	-1.040	-0.808
H13	-1.898	-1.040	0.808

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5227	2.5383	3.8702	1.0879	1.0890	1.0890	2.1548	2.1548	2.7610	2.7610	4.1356	4.1356
C2	1.5227		1.5260	2.5337	2.1721	2.1643	2.1643	1.0925	1.0925	2.1493	2.1493	2.7290	2.7290
C3	2.5383	1.5260		1.4616	3.4874	2.7970	2.7970	2.1445	2.1445	1.0916	1.0916	2.0332	2.0332
N4	3.8702	2.5337	1.4616		4.6937	4.1718	4.1718	2.7741	2.7741	2.0741	2.0741	1.0141	1.0141
H5	1.0879	2.1721	3.4874	4.6937		1.7598	1.7598	2.5000	2.5000	3.7617	3.7617	4.8415	4.8415
H6	1.0890	2.1643	2.7970	4.1718	1.7598		1.7590	2.5116	3.0639	3.1147	2.5744	4.6623	4.3467
H7	1.0890	2.1643	2.7970	4.1718	1.7598	1.7590		3.0639	2.5116	2.5744	3.1147	4.3467	4.6623
H8	2.1548	1.0925	2.1445	2.7741	2.5000	2.5116	3.0639		1.7506	3.0454	2.4931	3.0557	2.5510
H9	2.1548	1.0925	2.1445	2.7741	2.5000	3.0639	2.5116	1.7506		2.4931	3.0454	2.5510	3.0557
H10	2.7610	2.1493	1.0916	2.0741	3.7617	3.1147	2.5744	3.0454	2.4931		1.7474	2.3851	2.9177
H11	2.7610	2.1493	1.0916	2.0741	3.7617	2.5744	3.1147	2.4931	3.0454	1.7474		2.9177	2.3851
H12	4.1356	2.7290	2.0332	1.0141	4.8415	4.6623	4.3467	3.0557	2.5510	2.3851	2.9177		1.6164
H13	4.1356	2.7290	2.0332	1.0141	4.8415	4.3467	4.6623	2.5510	3.0557	2.9177	2.3851	1.6164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.734	C1	C2	H8	109.870
C1	C2	H9	109.870	C2	C1	H5	111.531
C2	C1	H6	110.833	C2	C1	H7	110.833
C2	C3	N4	115.993	C2	C3	H10	109.267
C2	C3	H11	109.267	C3	C2	H8	108.838
C3	C2	H9	108.838	C3	N4	H12	109.080
C3	N4	H13	109.080	N4	C3	H10	107.775
N4	C3	H11	107.775	H5	C1	H6	107.882
H5	C1	H7	107.882	H6	C1	H7	107.726
H8	C2	H9	106.488	H10	C3	H11	106.331
H12	N4	H13	105.674

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

using model chemistry: MP2=FULL/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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All results from a given calculation for NH2CH2CH2CH3 (1-Propanamine)

using model chemistry: MP2=FULL/6-31G**

States and conformations

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