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	hartrees
Energy at 0K	-174.433904
Energy at 298.15K	-174.444191
HF Energy	-174.433904
Nuclear repulsion energy	129.681899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3355	3342	4.83
2	A'	3010	2998	43.47
3	A'	2949	2937	53.04
4	A'	2937	2926	50.29
5	A'	2923	2912	14.69
6	A'	1624	1617	20.03
7	A'	1475	1470	4.03
8	A'	1461	1455	1.24
9	A'	1448	1442	0.07
10	A'	1374	1369	3.61
11	A'	1351	1346	3.41
12	A'	1293	1288	8.14
13	A'	1103	1098	4.22
14	A'	1034	1030	5.07
15	A'	984	980	1.59
16	A'	886	882	129.88
17	A'	811	808	78.37
18	A'	428	426	2.59
19	A'	256	255	3.60
20	A"	3427	3414	2.15
21	A"	3003	2991	77.32
22	A"	2973	2961	41.92
23	A"	2943	2931	2.73
24	A"	1466	1460	6.93
25	A"	1356	1351	0.58
26	A"	1290	1285	0.85
27	A"	1209	1204	0.01
28	A"	1014	1010	0.00
29	A"	841	838	1.29
30	A"	731	728	2.14
31	A"	299	298	40.09
32	A"	215	214	3.97
33	A"	125	124	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.436	1.322	0.000
C2	0.000	0.756	0.000
C3	-0.051	-0.793	0.000
N4	-1.397	-1.409	0.000
H5	1.436	2.422	0.000
H6	1.996	0.990	0.888
H7	1.996	0.990	-0.888
H8	-0.548	1.129	0.883
H9	-0.548	1.129	-0.883
H10	0.490	-1.176	-0.881
H11	0.490	-1.176	0.881
H12	-1.922	-1.080	-0.817
H13	-1.922	-1.080	0.817

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5437	2.5856	3.9355	1.0996	1.1010	1.1010	2.1800	2.1800	2.8128	2.8128	4.2089	4.2089
C2	1.5437		1.5498	2.5768	2.1993	2.1967	2.1967	1.1040	1.1040	2.1791	2.1791	2.7806	2.7806
C3	2.5856	1.5498		1.4806	3.5419	2.8555	2.8555	2.1726	2.1726	1.1027	1.1027	2.0619	2.0619
N4	3.9355	2.5768	1.4806		4.7647	4.2489	4.2489	2.8184	2.8184	2.0959	2.0959	1.0254	1.0254
H5	1.0996	2.1993	3.5419	4.7647		1.7758	1.7758	2.5269	2.5269	3.8229	3.8229	4.9198	4.9198
H6	1.1010	2.1967	2.8555	4.2489	1.7758		1.7759	2.5472	3.1023	3.1758	2.6373	4.7474	4.4313
H7	1.1010	2.1967	2.8555	4.2489	1.7758	1.7759		3.1023	2.5472	2.6373	3.1758	4.4313	4.7474
H8	2.1800	1.1040	2.1726	2.8184	2.5269	2.5472	3.1023		1.7659	3.0825	2.5277	3.1076	2.6023
H9	2.1800	1.1040	2.1726	2.8184	2.5269	3.1023	2.5472	1.7659		2.5277	3.0825	2.6023	3.1076
H10	2.8128	2.1791	1.1027	2.0959	3.8229	3.1758	2.6373	3.0825	2.5277		1.7627	2.4150	2.9516
H11	2.8128	2.1791	1.1027	2.0959	3.8229	2.6373	3.1758	2.5277	3.0825	1.7627		2.9516	2.4150
H12	4.2089	2.7806	2.0619	1.0254	4.9198	4.7474	4.4313	3.1076	2.6023	2.4150	2.9516		1.6337
H13	4.2089	2.7806	2.0619	1.0254	4.9198	4.4313	4.7474	2.6023	3.1076	2.9516	2.4150	1.6337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.402	C1	C2	H8	109.730
C1	C2	H9	109.730	C2	C1	H5	111.504
C2	C1	H6	111.216	C2	C1	H7	111.216
C2	C3	N4	116.475	C2	C3	H10	109.323
C2	C3	H11	109.323	C3	C2	H8	108.749
C3	C2	H9	108.749	C3	N4	H12	109.385
C3	N4	H13	109.385	N4	C3	H10	107.552
N4	C3	H11	107.552	H5	C1	H6	107.600
H5	C1	H7	107.600	H6	C1	H7	107.508
H8	C2	H9	106.222	H10	C3	H11	106.118
H12	N4	H13	105.616

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

using model chemistry: BLYP/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	-0.290
2	C	-0.221
3	C	-0.108
4	N	-0.420
5	H	0.103
6	H	0.099
7	H	0.099
8	H	0.089
9	H	0.089
10	H	0.105
11	H	0.105
12	H	0.176
13	H	0.176

	x	y	z	Total
	-0.207	1.293	0.000	1.309
CHELPG
AIM
ESP

	x	y	z
x	7.383	0.697	0.000
y	0.697	6.952	0.000
z	0.000	0.000	6.327

<r²>	115.520
(<r²>)^1/2	10.748

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

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

States and conformations

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