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	hartrees
Energy at 0K	-174.330251
Energy at 298.15K	-174.340462
HF Energy	-174.330251
Nuclear repulsion energy	129.140011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3372	3.05
2	A'	3034	3011	47.97
3	A'	2960	2938	59.32
4	A'	2952	2930	46.68
5	A'	2935	2913	21.86
6	A'	1667	1655	20.31
7	A'	1516	1505	3.58
8	A'	1501	1490	0.96
9	A'	1488	1476	0.33
10	A'	1417	1406	3.26
11	A'	1374	1363	3.31
12	A'	1324	1314	5.66
13	A'	1111	1102	2.36
14	A'	1055	1047	15.91
15	A'	997	989	0.30
16	A'	863	857	27.11
17	A'	620	615	293.55
18	A'	434	431	7.31
19	A'	259	257	5.62
20	A"	3511	3484	1.31
21	A"	3028	3005	89.14
22	A"	2999	2976	38.03
23	A"	2963	2941	5.38
24	A"	1507	1496	6.57
25	A"	1361	1350	0.06
26	A"	1307	1297	0.24
27	A"	1234	1224	0.00
28	A"	1023	1015	0.25
29	A"	858	851	1.09
30	A"	747	742	3.34
31	A"	285	283	49.08
32	A"	214	213	7.62
33	A"	131	130	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	1.325	0.000
C2	0.000	0.769	0.000
C3	-0.053	-0.789	0.000
N4	-1.402	-1.396	0.000
H5	1.456	2.428	0.000
H6	2.003	0.984	0.891
H7	2.003	0.984	-0.891
H8	-0.547	1.145	0.888
H9	-0.547	1.145	-0.888
H10	0.489	-1.170	-0.885
H11	0.489	-1.170	0.885
H12	-1.947	-1.197	-0.843
H13	-1.947	-1.197	0.843

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5495	2.5913	3.9389	1.1034	1.1051	1.1051	2.1893	2.1893	2.8151	2.8151	4.3114	4.3114
C2	1.5495		1.5585	2.5792	2.2073	2.2032	2.2032	1.1082	1.1082	2.1871	2.1871	2.8928	2.8928
C3	2.5913	1.5585		1.4792	3.5531	2.8575	2.8575	2.1841	2.1841	1.1062	1.1062	2.1135	2.1135
N4	3.9389	2.5792	1.4792		4.7739	4.2490	4.2490	2.8241	2.8241	2.1003	2.1003	1.0241	1.0241
H5	1.1034	2.2073	3.5531	4.7739		1.7835	1.7835	2.5386	2.5386	3.8296	3.8296	5.0432	5.0432
H6	1.1051	2.2032	2.8575	4.2490	1.7835		1.7830	2.5553	3.1136	3.1764	2.6329	4.8347	4.5130
H7	1.1051	2.2032	2.8575	4.2490	1.7835	1.7830		3.1136	2.5553	2.6329	3.1764	4.5130	4.8347
H8	2.1893	1.1082	2.1841	2.8241	2.5386	2.5553	3.1136		1.7751	3.0946	2.5363	3.2313	2.7290
H9	2.1893	1.1082	2.1841	2.8241	2.5386	3.1136	2.5553	1.7751		2.5363	3.0946	2.7290	3.2313
H10	2.8151	2.1871	1.1062	2.1003	3.8296	3.1764	2.6329	3.0946	2.5363		1.7708	2.4372	2.9878
H11	2.8151	2.1871	1.1062	2.1003	3.8296	2.6329	3.1764	2.5363	3.0946	1.7708		2.9878	2.4372
H12	4.3114	2.8928	2.1135	1.0241	5.0432	4.8347	4.5130	3.2313	2.7290	2.4372	2.9878		1.6868
H13	4.3114	2.8928	2.1135	1.0241	5.0432	4.5130	4.8347	2.7290	3.2313	2.9878	2.4372	1.6868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.977	C1	C2	H8	109.809
C1	C2	H9	109.809	C2	C1	H5	111.508
C2	C1	H6	111.087	C2	C1	H7	111.087
C2	C3	N4	116.197	C2	C3	H10	109.146
C2	C3	H11	109.146	C3	C2	H8	108.801
C3	C2	H9	108.801	C3	N4	H12	113.950
C3	N4	H13	113.950	N4	C3	H10	107.784
N4	C3	H11	107.784	H5	C1	H6	107.712
H5	C1	H7	107.712	H6	C1	H7	107.552
H8	C2	H9	106.424	H10	C3	H11	106.342
H12	N4	H13	110.884

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

using model chemistry: BLYP/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	-0.369
2	C	-0.198
3	C	-0.100
4	N	-0.633
5	H	0.117
6	H	0.118
7	H	0.118
8	H	0.099
9	H	0.099
10	H	0.119
11	H	0.119
12	H	0.255
13	H	0.255

	x	y	z	Total
	-0.382	1.282	0.000	1.338
CHELPG
AIM
ESP

	x	y	z
x	6.539	0.713	0.000
y	0.713	5.891	0.000
z	0.000	0.000	5.773

<r²>	116.194
(<r²>)^1/2	10.779

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

using model chemistry: BLYP/6-31G

States and conformations

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