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	hartrees
Energy at 0K	-174.375116
Energy at 298.15K	-174.385542
HF Energy	-174.375116
Nuclear repulsion energy	131.420875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3346	1.33
2	A'	3156	3013	32.96
3	A'	3073	2934	43.28
4	A'	3066	2927	45.52
5	A'	3050	2913	16.67
6	A'	1706	1629	23.68
7	A'	1538	1469	4.70
8	A'	1523	1454	0.92
9	A'	1512	1444	0.26
10	A'	1435	1370	2.03
11	A'	1422	1358	7.30
12	A'	1339	1278	10.30
13	A'	1163	1111	3.53
14	A'	1121	1071	16.55
15	A'	1064	1016	0.91
16	A'	937	894	137.50
17	A'	866	827	80.98
18	A'	445	425	3.67
19	A'	257	246	4.30
20	A"	3594	3431	0.24
21	A"	3147	3005	53.87
22	A"	3114	2973	44.06
23	A"	3084	2944	3.29
24	A"	1528	1459	7.66
25	A"	1409	1345	0.50
26	A"	1339	1278	0.51
27	A"	1256	1199	0.01
28	A"	1045	998	0.01
29	A"	865	825	1.70
30	A"	749	715	2.85
31	A"	307	293	51.52
32	A"	226	216	6.19
33	A"	132	126	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.423	1.287	0.000
C2	0.000	0.747	0.000
C3	-0.055	-0.779	0.000
N4	-1.383	-1.375	0.000
H5	1.440	2.379	0.000
H6	1.974	0.946	0.882
H7	1.974	0.946	-0.882
H8	-0.541	1.123	0.877
H9	-0.541	1.123	-0.877
H10	0.484	-1.161	-0.874
H11	0.484	-1.161	0.874
H12	-1.901	-1.048	-0.810
H13	-1.901	-1.048	0.810

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5219	2.5402	3.8676	1.0925	1.0940	1.0940	2.1571	2.1571	2.7637	2.7637	4.1418	4.1418
C2	1.5219		1.5270	2.5330	2.1766	2.1708	2.1708	1.0971	1.0971	2.1537	2.1537	2.7369	2.7369
C3	2.5402	1.5270		1.4552	3.4942	2.8054	2.8054	2.1503	2.1503	1.0958	1.0958	2.0333	2.0333
N4	3.8676	2.5330	1.4552		4.6972	4.1751	4.1751	2.7787	2.7787	2.0721	2.0721	1.0158	1.0158
H5	1.0925	2.1766	3.4942	4.6972		1.7652	1.7652	2.5041	2.5041	3.7698	3.7698	4.8540	4.8540
H6	1.0940	2.1708	2.8054	4.1751	1.7652		1.7639	2.5206	3.0738	3.1216	2.5807	4.6744	4.3580
H7	1.0940	2.1708	2.8054	4.1751	1.7652	1.7639		3.0738	2.5206	2.5807	3.1216	4.3580	4.6744
H8	2.1571	1.0971	2.1503	2.7787	2.5041	2.5206	3.0738		1.7545	3.0553	2.5034	3.0676	2.5628
H9	2.1571	1.0971	2.1503	2.7787	2.5041	3.0738	2.5206	1.7545		2.5034	3.0553	2.5628	3.0676
H10	2.7637	2.1537	1.0958	2.0721	3.7698	3.1216	2.5807	3.0553	2.5034		1.7486	2.3881	2.9216
H11	2.7637	2.1537	1.0958	2.0721	3.7698	2.5807	3.1216	2.5034	3.0553	1.7486		2.9216	2.3881
H12	4.1418	2.7369	2.0333	1.0158	4.8540	4.6744	4.3580	3.0676	2.5628	2.3881	2.9216		1.6199
H13	4.1418	2.7369	2.0333	1.0158	4.8540	4.3580	4.6744	2.5628	3.0676	2.9216	2.3881	1.6199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.847	C1	C2	H8	109.834
C1	C2	H9	109.834	C2	C1	H5	111.662
C2	C1	H6	111.106	C2	C1	H7	111.106
C2	C3	N4	116.269	C2	C3	H10	109.303
C2	C3	H11	109.303	C3	C2	H8	108.957
C3	C2	H9	108.957	C3	N4	H12	109.463
C3	N4	H13	109.463	N4	C3	H10	107.805
N4	C3	H11	107.805	H5	C1	H6	107.663
H5	C1	H7	107.663	H6	C1	H7	107.445
H8	C2	H9	106.187	H10	C3	H11	105.852
H12	N4	H13	105.760

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

using model chemistry: B1B95/6-31G**

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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Number	Element	Mulliken
1	C	-0.493
2	C	-0.308
3	C	-0.177
4	N	-0.729
5	H	0.164
6	H	0.161
7	H	0.161
8	H	0.147
9	H	0.147
10	H	0.159
11	H	0.159
12	H	0.305
13	H	0.305

	x	y	z	Total
	-0.217	1.487	0.000	1.503
CHELPG
AIM
ESP

	x	y	z
x	6.358	0.533	0.000
y	0.533	5.801	0.000
z	0.000	0.000	5.631

<r²>	111.980
(<r²>)^1/2	10.582

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

using model chemistry: B1B95/6-31G**

States and conformations

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