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	hartrees
Energy at 0K	-174.294350
Energy at 298.15K
HF Energy	-174.087553
Nuclear repulsion energy	131.097904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3519	1.19
2	A'	3161	3161	34.31
3	A'	3079	3079	42.23
4	A'	3072	3072	42.60
5	A'	3058	3058	16.97
6	A'	1692	1692	20.84
7	A'	1548	1548	2.89
8	A'	1533	1533	0.78
9	A'	1521	1521	0.12
10	A'	1448	1448	1.63
11	A'	1430	1430	5.19
12	A'	1351	1351	11.60
13	A'	1164	1164	5.11
14	A'	1110	1110	11.99
15	A'	1054	1054	1.61
16	A'	940	940	126.35
17	A'	865	865	82.68
18	A'	452	452	2.95
19	A'	268	268	3.93
20	A"	3608	3608	0.32
21	A"	3154	3154	55.70
22	A"	3121	3121	43.67
23	A"	3092	3092	3.85
24	A"	1539	1539	5.74
25	A"	1412	1412	0.38
26	A"	1348	1348	0.49
27	A"	1269	1269	0.00
28	A"	1050	1050	0.07
29	A"	875	875	1.52
30	A"	757	757	1.96
31	A"	308	308	48.06
32	A"	234	234	5.62
33	A"	137	137	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.426	1.296	0.000
C2	0.000	0.748	0.000
C3	-0.052	-0.783	0.000
N4	-1.387	-1.382	0.000
H5	1.436	2.387	0.000
H6	1.976	0.958	0.881
H7	1.976	0.958	-0.881
H8	-0.541	1.121	0.877
H9	-0.541	1.121	-0.877
H10	0.485	-1.163	-0.875
H11	0.485	-1.163	0.875
H12	-1.905	-1.053	-0.810
H13	-1.905	-1.053	0.810

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5278	2.5509	3.8842	1.0911	1.0924	1.0924	2.1605	2.1605	2.7741	2.7741	4.1555	4.1555
C2	1.5278		1.5320	2.5420	2.1790	2.1740	2.1740	1.0957	1.0957	2.1567	2.1567	2.7437	2.7437
C3	2.5509	1.5320		1.4633	3.5019	2.8146	2.8146	2.1528	2.1528	1.0945	1.0945	2.0396	2.0396
N4	3.8842	2.5420	1.4633		4.7092	4.1910	4.1910	2.7846	2.7846	2.0781	2.0781	1.0157	1.0157
H5	1.0911	2.1790	3.5019	4.7092		1.7636	1.7636	2.5055	2.5055	3.7775	3.7775	4.8631	4.8631
H6	1.0924	2.1740	2.8146	4.1910	1.7636		1.7628	2.5221	3.0745	3.1313	2.5924	4.6866	4.3714
H7	1.0924	2.1740	2.8146	4.1910	1.7636	1.7628		3.0745	2.5221	2.5924	3.1313	4.3714	4.6866
H8	2.1605	1.0957	2.1528	2.7846	2.5055	2.5221	3.0745		1.7538	3.0558	2.5038	3.0717	2.5679
H9	2.1605	1.0957	2.1528	2.7846	2.5055	3.0745	2.5221	1.7538		2.5038	3.0558	2.5679	3.0717
H10	2.7741	2.1567	1.0945	2.0781	3.7775	3.1313	2.5924	3.0558	2.5038		1.7498	2.3927	2.9257
H11	2.7741	2.1567	1.0945	2.0781	3.7775	2.5924	3.1313	2.5038	3.0558	1.7498		2.9257	2.3927
H12	4.1555	2.7437	2.0396	1.0157	4.8631	4.6866	4.3714	3.0717	2.5679	2.3927	2.9257		1.6199
H13	4.1555	2.7437	2.0396	1.0157	4.8631	4.3714	4.6866	2.5679	3.0717	2.9257	2.3927	1.6199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.960	C1	C2	H8	109.779
C1	C2	H9	109.779	C2	C1	H5	111.528
C2	C1	H6	111.040	C2	C1	H7	111.040
C2	C3	N4	116.121	C2	C3	H10	109.266
C2	C3	H11	109.266	C3	C2	H8	108.894
C3	C2	H9	108.894	C3	N4	H12	109.393
C3	N4	H13	109.393	N4	C3	H10	107.798
N4	C3	H11	107.798	H5	C1	H6	107.742
H5	C1	H7	107.742	H6	C1	H7	107.572
H8	C2	H9	106.311	H10	C3	H11	106.131
H12	N4	H13	105.765

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G**

States and conformations

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