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	hartrees
Energy at 0K	-174.352391
Energy at 298.15K	-174.362752
HF Energy	-174.352391
Nuclear repulsion energy	131.577215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3388	1.53
2	A'	3117	2998	30.41
3	A'	3040	2924	49.62
4	A'	3032	2916	42.57
5	A'	3020	2905	7.86
6	A'	1659	1595	23.98
7	A'	1502	1445	7.38
8	A'	1488	1431	0.84
9	A'	1476	1420	0.00
10	A'	1403	1349	5.27
11	A'	1397	1344	4.58
12	A'	1323	1272	3.76
13	A'	1143	1100	2.90
14	A'	1110	1068	18.32
15	A'	1050	1010	0.29
16	A'	908	874	56.13
17	A'	820	789	126.79
18	A'	447	430	3.58
19	A'	262	252	3.98
20	A"	3603	3466	1.42
21	A"	3107	2988	53.16
22	A"	3076	2958	33.05
23	A"	3047	2931	0.78
24	A"	1492	1435	8.02
25	A"	1386	1333	0.12
26	A"	1322	1271	0.52
27	A"	1240	1192	0.02
28	A"	1031	992	0.00
29	A"	855	822	0.98
30	A"	741	713	2.69
31	A"	267	257	32.57
32	A"	219	210	10.61
33	A"	132	127	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.423	1.283	0.000
C2	0.000	0.749	0.000
C3	-0.055	-0.774	0.000
N4	-1.381	-1.371	0.000
H5	1.443	2.374	0.000
H6	1.972	0.942	0.881
H7	1.972	0.942	-0.881
H8	-0.540	1.124	0.876
H9	-0.540	1.124	-0.876
H10	0.485	-1.154	-0.873
H11	0.485	-1.154	0.873
H12	-1.907	-1.075	-0.812
H13	-1.907	-1.075	0.812

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5197	2.5332	3.8607	1.0910	1.0927	1.0927	2.1552	2.1552	2.7536	2.7536	4.1604	4.1604
C2	1.5197		1.5236	2.5298	2.1739	2.1682	2.1682	1.0955	1.0955	2.1488	2.1488	2.7610	2.7610
C3	2.5332	1.5236		1.4536	3.4868	2.7982	2.7982	2.1458	2.1458	1.0947	1.0947	2.0441	2.0441
N4	3.8607	2.5298	1.4536		4.6908	4.1672	4.1672	2.7749	2.7749	2.0711	2.0711	1.0119	1.0119
H5	1.0910	2.1739	3.4868	4.6908		1.7625	1.7625	2.5030	2.5030	3.7590	3.7590	4.8769	4.8769
H6	1.0927	2.1682	2.7982	4.1672	1.7625		1.7617	2.5184	3.0707	3.1113	2.5699	4.6883	4.3725
H7	1.0927	2.1682	2.7982	4.1672	1.7625	1.7617		3.0707	2.5184	2.5699	3.1113	4.3725	4.6883
H8	2.1552	1.0955	2.1458	2.7749	2.5030	2.5184	3.0707		1.7523	3.0494	2.4979	3.0912	2.5903
H9	2.1552	1.0955	2.1458	2.7749	2.5030	3.0707	2.5184	1.7523		2.4979	3.0494	2.5903	3.0912
H10	2.7536	2.1488	1.0947	2.0711	3.7590	3.1113	2.5699	3.0494	2.4979		1.7460	2.3938	2.9268
H11	2.7536	2.1488	1.0947	2.0711	3.7590	2.5699	3.1113	2.4979	3.0494	1.7460		2.9268	2.3938
H12	4.1604	2.7610	2.0441	1.0119	4.8769	4.6883	4.3725	3.0912	2.5903	2.3938	2.9268		1.6242
H13	4.1604	2.7610	2.0441	1.0119	4.8769	4.3725	4.6883	2.5903	3.0912	2.9268	2.3938	1.6242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.687	C1	C2	H8	109.931
C1	C2	H9	109.931	C2	C1	H5	111.694
C2	C1	H6	111.132	C2	C1	H7	111.132
C2	C3	N4	116.344	C2	C3	H10	109.207
C2	C3	H11	109.207	C3	C2	H8	108.930
C3	C2	H9	108.930	C3	N4	H12	110.735
C3	N4	H13	110.735	N4	C3	H10	107.896
N4	C3	H11	107.896	H5	C1	H6	107.626
H5	C1	H7	107.626	H6	C1	H7	107.431
H8	C2	H9	106.216	H10	C3	H11	105.775
H12	N4	H13	106.745

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-0.754
2	C	-0.158
3	C	-0.027
4	N	-0.498
5	H	0.190
6	H	0.210
7	H	0.210
8	H	0.159
9	H	0.159
10	H	0.205
11	H	0.205
12	H	0.049
13	H	0.049

	x	y	z	Total
	-0.123	1.351	0.000	1.357
CHELPG
AIM
ESP

	x	y	z
x	8.008	0.721	0.000
y	0.721	7.774	0.000
z	0.000	0.000	6.672

<r²>	112.229
(<r²>)^1/2	10.594

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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