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	hartrees
Energy at 0K	-173.333873
Energy at 298.15K	-173.344535
HF Energy	-173.333873
Nuclear repulsion energy	131.606977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3715	3375	0.05
2	A'	3220	2925	61.33
3	A'	3166	2876	72.90
4	A'	3154	2866	16.08
5	A'	3140	2853	46.52
6	A'	1800	1635	29.17
7	A'	1628	1479	4.18
8	A'	1616	1468	1.54
9	A'	1605	1459	0.16
10	A'	1539	1398	1.02
11	A'	1529	1389	8.85
12	A'	1439	1307	10.81
13	A'	1225	1113	5.74
14	A'	1168	1061	26.63
15	A'	1093	993	0.96
16	A'	990	899	129.58
17	A'	908	824	83.76
18	A'	475	431	2.47
19	A'	288	261	3.79
20	A"	3791	3444	0.11
21	A"	3217	2923	137.81
22	A"	3198	2905	15.65
23	A"	3161	2871	7.64
24	A"	1615	1467	6.34
25	A"	1501	1364	0.13
26	A"	1428	1298	0.47
27	A"	1344	1221	0.01
28	A"	1108	1007	0.10
29	A"	924	840	1.27
30	A"	797	724	1.07
31	A"	302	274	44.65
32	A"	245	223	5.93
33	A"	140	127	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.426	1.292	0.000
C2	0.000	0.745	0.000
C3	-0.053	-0.784	0.000
N4	-1.386	-1.368	0.000
H5	1.432	2.378	0.000
H6	1.974	0.958	0.878
H7	1.974	0.958	-0.878
H8	-0.535	1.118	0.872
H9	-0.535	1.118	-0.872
H10	0.478	-1.164	-0.870
H11	0.478	-1.164	0.870
H12	-1.902	-1.071	-0.804
H13	-1.902	-1.071	0.804

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5278	2.5494	3.8708	1.0858	1.0871	1.0871	2.1535	2.1535	2.7723	2.7723	4.1608	4.1608
C2	1.5278		1.5296	2.5266	2.1719	2.1711	2.1711	1.0893	1.0893	2.1507	2.1507	2.7502	2.7502
C3	2.5494	1.5296		1.4547	3.4932	2.8137	2.8137	2.1474	2.1474	1.0872	1.0872	2.0367	2.0367
N4	3.8708	2.5266	1.4547		4.6871	4.1798	4.1798	2.7688	2.7688	2.0663	2.0663	1.0008	1.0008
H5	1.0858	2.1719	3.4932	4.6871		1.7547	1.7547	2.4930	2.4930	3.7692	3.7692	4.8641	4.8641
H6	1.0871	2.1711	2.8137	4.1798	1.7547		1.7554	2.5140	3.0632	3.1297	2.5966	4.6879	4.3765
H7	1.0871	2.1711	2.8137	4.1798	1.7547	1.7554		3.0632	2.5140	2.5966	3.1297	4.3765	4.6879
H8	2.1535	1.0893	2.1474	2.7688	2.4930	2.5140	3.0632		1.7449	3.0439	2.4962	3.0781	2.5824
H9	2.1535	1.0893	2.1474	2.7688	2.4930	3.0632	2.5140	1.7449		2.4962	3.0439	2.5824	3.0781
H10	2.7723	2.1507	1.0872	2.0663	3.7692	3.1297	2.5966	3.0439	2.4962		1.7391	2.3828	2.9110
H11	2.7723	2.1507	1.0872	2.0663	3.7692	2.5966	3.1297	2.4962	3.0439	1.7391		2.9110	2.3828
H12	4.1608	2.7502	2.0367	1.0008	4.8641	4.6879	4.3765	3.0781	2.5824	2.3828	2.9110		1.6080
H13	4.1608	2.7502	2.0367	1.0008	4.8641	4.3765	4.6879	2.5824	3.0781	2.9110	2.3828	1.6080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.989	C1	C2	H8	109.602
C1	C2	H9	109.602	C2	C1	H5	111.281
C2	C1	H6	111.134	C2	C1	H7	111.134
C2	C3	N4	115.667	C2	C3	H10	109.381
C2	C3	H11	109.381	C3	C2	H8	108.999
C3	C2	H9	108.999	C3	N4	H12	110.727
C3	N4	H13	110.727	N4	C3	H10	107.886
N4	C3	H11	107.886	H5	C1	H6	107.719
H5	C1	H7	107.719	H6	C1	H7	107.682
H8	C2	H9	106.434	H10	C3	H11	106.218
H12	N4	H13	106.908

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

using model chemistry: HF/6-311G**

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	-0.242
2	C	-0.210
3	C	-0.001
4	N	-0.498
5	H	0.093
6	H	0.086
7	H	0.086
8	H	0.076
9	H	0.076
10	H	0.089
11	H	0.089
12	H	0.178
13	H	0.178

	x	y	z	Total
	-0.177	1.400	0.000	1.411
CHELPG
AIM
ESP

<r²>	112.432
(<r²>)^1/2	10.603

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

using model chemistry: HF/6-311G**

States and conformations

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