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	hartrees
Energy at 0K	-174.018434
Energy at 298.15K	-174.028860
HF Energy	-173.304324
Nuclear repulsion energy	130.976485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3532	3532
2	A'	3164	3164
3	A'	3079	3079
4	A'	3075	3075
5	A'	3062	3062
6	A'	1698	1698
7	A'	1546	1546
8	A'	1533	1533
9	A'	1524	1524
10	A'	1453	1453
11	A'	1435	1435
12	A'	1353	1353
13	A'	1160	1160
14	A'	1116	1116
15	A'	1057	1057
16	A'	935	935
17	A'	860	860
18	A'	452	452
19	A'	270	270
20	A"	3630	3630
21	A"	3157	3157
22	A"	3131	3131
23	A"	3100	3100
24	A"	1538	1538
25	A"	1405	1405
26	A"	1345	1345
27	A"	1270	1270
28	A"	1045	1045
29	A"	873	873
30	A"	753	753
31	A"	276	276
32	A"	230	230
33	A"	131	131

Atom	x (Å)	y (Å)	z (Å)
C1	1.433	1.289	0.000
C2	0.000	0.753	0.000
C3	-0.052	-0.778	0.000
N4	-1.392	-1.378	0.000
H5	1.451	2.380	0.000
H6	1.976	0.943	0.883
H7	1.976	0.943	-0.883
H8	-0.538	1.126	0.879
H9	-0.538	1.126	-0.879
H10	0.480	-1.158	-0.877
H11	0.480	-1.158	0.877
H12	-1.914	-1.071	-0.816
H13	-1.914	-1.071	0.816

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5299	2.5450	3.8848	1.0914	1.0928	1.0928	2.1645	2.1645	2.7688	2.7688	4.1763	4.1763
C2	1.5299		1.5320	2.5455	2.1798	2.1731	2.1731	1.0958	1.0958	2.1574	2.1574	2.7677	2.7677
C3	2.5450	1.5320		1.4680	3.4973	2.8032	2.8032	2.1524	2.1524	1.0944	1.0944	2.0540	2.0540
N4	3.8848	2.5455	1.4680		4.7121	4.1850	4.1850	2.7876	2.7876	2.0789	2.0789	1.0159	1.0159
H5	1.0914	2.1798	3.4973	4.7121		1.7663	1.7663	2.5103	2.5103	3.7726	3.7726	4.8892	4.8892
H6	1.0928	2.1731	2.8032	4.1850	1.7663		1.7662	2.5212	3.0758	3.1234	2.5801	4.6993	4.3820
H7	1.0928	2.1731	2.8032	4.1850	1.7663	1.7662		3.0758	2.5212	2.5801	3.1234	4.3820	4.6993
H8	2.1645	1.0958	2.1524	2.7876	2.5103	2.5212	3.0758		1.7578	3.0559	2.5008	3.0976	2.5937
H9	2.1645	1.0958	2.1524	2.7876	2.5103	3.0758	2.5212	1.7578		2.5008	3.0559	2.5937	3.0976
H10	2.7688	2.1574	1.0944	2.0789	3.7726	3.1234	2.5801	3.0559	2.5008		1.7547	2.3964	2.9336
H11	2.7688	2.1574	1.0944	2.0789	3.7726	2.5801	3.1234	2.5008	3.0559	1.7547		2.9336	2.3964
H12	4.1763	2.7677	2.0540	1.0159	4.8892	4.6993	4.3820	3.0976	2.5937	2.3964	2.9336		1.6317
H13	4.1763	2.7677	2.0540	1.0159	4.8892	4.3820	4.6993	2.5937	3.0976	2.9336	2.3964	1.6317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.434	C1	C2	H8	109.938
C1	C2	H9	109.938	C2	C1	H5	111.418
C2	C1	H6	110.801	C2	C1	H7	110.801
C2	C3	N4	116.079	C2	C3	H10	109.323
C2	C3	H11	109.323	C3	C2	H8	108.852
C3	C2	H9	108.852	C3	N4	H12	110.238
C3	N4	H13	110.238	N4	C3	H10	107.556
N4	C3	H11	107.556	H5	C1	H6	107.927
H5	C1	H7	107.927	H6	C1	H7	107.824
H8	C2	H9	106.650	H10	C3	H11	106.585
H12	N4	H13	106.847

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

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

using model chemistry: QCISD(T)=FULL/6-31+G**

States and conformations

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