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	hartrees
Energy at 0K	-174.441903
Energy at 298.15K	-174.452291
HF Energy	-174.441903
Nuclear repulsion energy	131.087398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3368	0.48
2	A'	3121	3001	30.73
3	A'	3039	2921	38.66
4	A'	3028	2911	56.37
5	A'	3017	2901	5.72
6	A'	1662	1598	19.75
7	A'	1503	1445	3.69
8	A'	1488	1430	0.81
9	A'	1476	1419	0.14
10	A'	1401	1347	4.13
11	A'	1395	1341	3.50
12	A'	1319	1268	9.14
13	A'	1148	1103	3.35
14	A'	1103	1060	14.12
15	A'	1046	1006	0.59
16	A'	920	885	112.65
17	A'	849	816	79.33
18	A'	444	427	2.78
19	A'	260	250	3.17
20	A"	3585	3446	0.02
21	A"	3113	2993	49.09
22	A"	3076	2957	41.14
23	A"	3049	2931	0.70
24	A"	1493	1436	6.32
25	A"	1390	1336	0.22
26	A"	1320	1269	0.46
27	A"	1239	1191	0.02
28	A"	1033	993	0.00
29	A"	855	822	1.27
30	A"	741	712	3.08
31	A"	295	284	40.29
32	A"	224	215	5.31
33	A"	131	126	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.426	1.292	0.000
C2	0.000	0.749	0.000
C3	-0.056	-0.782	0.000
N4	-1.386	-1.381	0.000
H5	1.441	2.387	0.000
H6	1.979	0.953	0.883
H7	1.979	0.953	-0.883
H8	-0.543	1.125	0.878
H9	-0.543	1.125	-0.878
H10	0.487	-1.163	-0.876
H11	0.487	-1.163	0.876
H12	-1.905	-1.053	-0.809
H13	-1.905	-1.053	0.809

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5265	2.5494	3.8804	1.0943	1.0958	1.0958	2.1626	2.1626	2.7712	2.7712	4.1537	4.1537
C2	1.5265		1.5315	2.5410	2.1816	2.1772	2.1772	1.0989	1.0989	2.1584	2.1584	2.7439	2.7439
C3	2.5494	1.5315		1.4591	3.5042	2.8165	2.8165	2.1554	2.1554	1.0983	1.0983	2.0367	2.0367
N4	3.8804	2.5410	1.4591		4.7104	4.1900	4.1900	2.7864	2.7864	2.0788	2.0788	1.0157	1.0157
H5	1.0943	2.1816	3.5042	4.7104		1.7676	1.7676	2.5094	2.5094	3.7787	3.7787	4.8662	4.8662
H6	1.0958	2.1772	2.8165	4.1900	1.7676		1.7662	2.5282	3.0812	3.1307	2.5900	4.6880	4.3726
H7	1.0958	2.1772	2.8165	4.1900	1.7676	1.7662		3.0812	2.5282	2.5900	3.1307	4.3726	4.6880
H8	2.1626	1.0989	2.1554	2.7864	2.5094	2.5282	3.0812		1.7561	3.0615	2.5095	3.0734	2.5700
H9	2.1626	1.0989	2.1554	2.7864	2.5094	3.0812	2.5282	1.7561		2.5095	3.0615	2.5700	3.0734
H10	2.7712	2.1584	1.0983	2.0788	3.7787	3.1307	2.5900	3.0615	2.5095		1.7512	2.3953	2.9276
H11	2.7712	2.1584	1.0983	2.0788	3.7787	2.5900	3.1307	2.5095	3.0615	1.7512		2.9276	2.3953
H12	4.1537	2.7439	2.0367	1.0157	4.8662	4.6880	4.3726	3.0734	2.5700	2.3953	2.9276		1.6179
H13	4.1537	2.7439	2.0367	1.0157	4.8662	4.3726	4.6880	2.5700	3.0734	2.9276	2.3953	1.6179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.954	C1	C2	H8	109.844
C1	C2	H9	109.844	C2	C1	H5	111.632
C2	C1	H6	111.187	C2	C1	H7	111.187
C2	C3	N4	116.333	C2	C3	H10	109.208
C2	C3	H11	109.208	C3	C2	H8	108.943
C3	C2	H9	108.943	C3	N4	H12	109.463
C3	N4	H13	109.463	N4	C3	H10	107.922
N4	C3	H11	107.922	H5	C1	H6	107.620
H5	C1	H7	107.620	H6	C1	H7	107.393
H8	C2	H9	106.075	H10	C3	H11	105.729
H12	N4	H13	105.587

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.440
2	C	-0.228
3	C	-0.160
4	N	-0.554
5	H	0.138
6	H	0.139
7	H	0.139
8	H	0.114
9	H	0.114
10	H	0.127
11	H	0.127
12	H	0.242
13	H	0.242

	x	y	z	Total
	-0.214	1.312	0.000	1.330
CHELPG
AIM
ESP

	x	y	z
x	6.685	0.596	0.000
y	0.596	6.185	0.000
z	0.000	0.000	5.817

<r²>	112.414
(<r²>)^1/2	10.603

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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