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	hartrees
Energy at 0K	-172.318687
Energy at 298.15K	-172.328931
HF Energy	-172.318687
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3533	14.18
2	A'	3528	3528	1.07
3	A'	3378	3378	7.34
4	A'	3371	3371	0.34
5	A'	3353	3353	1.93
6	A'	1881	1881	5.24
7	A'	1710	1710	2.57
8	A'	1691	1691	0.58
9	A'	1669	1669	0.49
10	A'	1593	1593	0.28
11	A'	1548	1548	1.08
12	A'	1448	1448	14.45
13	A'	1269	1269	9.46
14	A'	1185	1185	1.63
15	A'	1146	1146	5.20
16	A'	1043	1043	65.82
17	A'	947	947	19.07
18	A'	459	459	3.33
19	A'	280	280	3.21
20	A"	3717	3717	14.19
21	A"	3527	3527	2.02
22	A"	3492	3492	3.24
23	A"	3478	3478	0.08
24	A"	1699	1699	4.01
25	A"	1527	1527	1.22
26	A"	1444	1444	0.20
27	A"	1371	1371	0.41
28	A"	1138	1138	0.28
29	A"	943	943	2.52
30	A"	808	808	5.30
31	A"	312	312	51.00
32	A"	222	222	3.23
33	A"	113	113	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.452	1.299	0.000
C2	0.000	0.761	0.000
C3	-0.042	-0.801	0.000
N4	-1.426	-1.408	0.000
H5	1.458	2.398	0.000
H6	1.993	0.949	0.891
H7	1.993	0.949	-0.891
H8	-0.532	1.138	0.889
H9	-0.532	1.138	-0.889
H10	0.489	-1.178	-0.892
H11	0.489	-1.178	0.892
H12	-1.917	-0.956	-0.822
H13	-1.917	-0.956	0.822

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5488	2.5778	3.9513	1.0987	1.0988	1.0988	2.1803	2.1803	2.8037	2.8037	4.1367	4.1367
C2	1.5488		1.5623	2.5954	2.1926	2.1906	2.1906	1.1023	1.1023	2.1894	2.1894	2.7013	2.7013
C3	2.5778	1.5623		1.5110	3.5335	2.8280	2.8280	2.1882	2.1882	1.1042	1.1042	2.0528	2.0528
N4	3.9513	2.5954	1.5110		4.7754	4.2469	4.2469	2.8404	2.8404	2.1247	2.1247	1.0587	1.0587
H5	1.0987	2.1926	3.5335	4.7754		1.7824	1.7824	2.5180	2.5180	3.8111	3.8111	4.8287	4.8287
H6	1.0988	2.1906	2.8280	4.2469	1.7824		1.7811	2.5317	3.0944	3.1565	2.6054	4.6741	4.3496
H7	1.0988	2.1906	2.8280	4.2469	1.7824	1.7811		3.0944	2.5317	2.6054	3.1565	4.3496	4.6741
H8	2.1803	1.1023	2.1882	2.8404	2.5180	2.5317	3.0944		1.7773	3.0943	2.5310	3.0375	2.5109
H9	2.1803	1.1023	2.1882	2.8404	2.5180	3.0944	2.5317	1.7773		2.5310	3.0943	2.5109	3.0375
H10	2.8037	2.1894	1.1042	2.1247	3.8111	3.1565	2.6054	3.0943	2.5310		1.7830	2.4171	2.9620
H11	2.8037	2.1894	1.1042	2.1247	3.8111	2.6054	3.1565	2.5310	3.0943	1.7830		2.9620	2.4171
H12	4.1367	2.7013	2.0528	1.0587	4.8287	4.6741	4.3496	3.0375	2.5109	2.4171	2.9620		1.6439
H13	4.1367	2.7013	2.0528	1.0587	4.8287	4.3496	4.6741	2.5109	3.0375	2.9620	2.4171	1.6439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.898	C1	C2	H8	109.498
C1	C2	H9	109.498	C2	C1	H5	110.669
C2	C1	H6	110.508	C2	C1	H7	110.508
C2	C3	N4	115.225	C2	C3	H10	109.176
C2	C3	H11	109.176	C3	C2	H8	109.193
C3	C2	H9	109.193	C3	N4	H12	104.670
C3	N4	H13	104.670	N4	C3	H10	107.660
N4	C3	H11	107.660	H5	C1	H6	108.399
H5	C1	H7	108.399	H6	C1	H7	108.280
H8	C2	H9	107.456	H10	C3	H11	107.688
H12	N4	H13	101.858

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

using model chemistry: wB97X-D/STO-3G

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	-0.221
2	C	-0.139
3	C	-0.070
4	N	-0.369
5	H	0.075
6	H	0.074
7	H	0.074
8	H	0.066
9	H	0.066
10	H	0.075
11	H	0.075
12	H	0.147
13	H	0.147

	x	y	z	Total
	0.012	1.738	0.000	1.738
CHELPG
AIM
ESP

	x	y	z
x	3.439	0.255	0.000
y	0.255	2.814	0.000
z	0.000	0.000	3.081

<r²>	114.049
(<r²>)^1/2	10.679

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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