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	hartrees
Energy at 0K	-174.234075
Energy at 298.15K	-174.244401
HF Energy	-174.234075
Nuclear repulsion energy	130.190493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3359	3304	4.37
2	A'	3058	3008	32.63
3	A'	2979	2930	38.11
4	A'	2964	2915	55.89
5	A'	2950	2901	12.85
6	A'	1655	1628	18.82
7	A'	1490	1466	4.16
8	A'	1474	1450	0.86
9	A'	1461	1437	0.29
10	A'	1388	1365	3.21
11	A'	1366	1344	4.56
12	A'	1294	1273	11.30
13	A'	1128	1109	4.17
14	A'	1075	1057	8.95
15	A'	1026	1009	2.02
16	A'	912	897	149.89
17	A'	841	827	58.32
18	A'	435	428	3.25
19	A'	255	251	3.95
20	A"	3447	3390	2.00
21	A"	3049	2999	50.68
22	A"	3011	2961	46.51
23	A"	2981	2932	2.78
24	A"	1482	1458	7.40
25	A"	1368	1345	0.60
26	A"	1297	1275	0.56
27	A"	1217	1197	0.04
28	A"	1018	1001	0.01
29	A"	843	829	1.75
30	A"	731	719	3.51
31	A"	307	302	48.28
32	A"	224	221	6.09
33	A"	133	131	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.430	1.306	0.000
C2	0.000	0.753	0.000
C3	-0.055	-0.787	0.000
N4	-1.390	-1.398	0.000
H5	1.441	2.409	0.000
H6	1.989	0.966	0.890
H7	1.989	0.966	-0.890
H8	-0.549	1.131	0.886
H9	-0.549	1.131	-0.886
H10	0.491	-1.171	-0.884
H11	0.491	-1.171	0.884
H12	-1.912	-1.052	-0.816
H13	-1.912	-1.052	0.816

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5334	2.5658	3.9073	1.1033	1.1048	1.1048	2.1751	2.1751	2.7922	2.7922	4.1709	4.1709
C2	1.5334		1.5403	2.5611	2.1953	2.1896	2.1896	1.1084	1.1084	2.1730	2.1730	2.7530	2.7530
C3	2.5658	1.5403		1.4690	3.5283	2.8356	2.8356	2.1691	2.1691	1.1073	1.1073	2.0461	2.0461
N4	3.9073	2.5611	1.4690		4.7445	4.2192	4.2192	2.8087	2.8087	2.0910	2.0910	1.0284	1.0284
H5	1.1033	2.1953	3.5283	4.7445		1.7822	1.7822	2.5251	2.5251	3.8077	3.8077	4.8874	4.8874
H6	1.1048	2.1896	2.8356	4.2192	1.7822		1.7808	2.5430	3.1019	3.1553	2.6094	4.7119	4.3929
H7	1.1048	2.1896	2.8356	4.2192	1.7822	1.7808		3.1019	2.5430	2.6094	3.1553	4.3929	4.7119
H8	2.1751	1.1084	2.1691	2.8087	2.5251	2.5430	3.1019		1.7717	3.0837	2.5255	3.0852	2.5746
H9	2.1751	1.1084	2.1691	2.8087	2.5251	3.1019	2.5430	1.7717		2.5255	3.0837	2.5746	3.0852
H10	2.7922	2.1730	1.1073	2.0910	3.8077	3.1553	2.6094	3.0837	2.5255		1.7670	2.4074	2.9458
H11	2.7922	2.1730	1.1073	2.0910	3.8077	2.6094	3.1553	2.5255	3.0837	1.7670		2.9458	2.4074
H12	4.1709	2.7530	2.0461	1.0284	4.8874	4.7119	4.3929	3.0852	2.5746	2.4074	2.9458		1.6311
H13	4.1709	2.7530	2.0461	1.0284	4.8874	4.3929	4.7119	2.5746	3.0852	2.9458	2.4074	1.6311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.179	C1	C2	H8	109.793
C1	C2	H9	109.793	C2	C1	H5	111.688
C2	C1	H6	111.147	C2	C1	H7	111.147
C2	C3	N4	116.638	C2	C3	H10	109.224
C2	C3	H11	109.224	C3	C2	H8	108.858
C3	C2	H9	108.858	C3	N4	H12	108.743
C3	N4	H13	108.743	N4	C3	H10	107.683
N4	C3	H11	107.683	H5	C1	H6	107.631
H5	C1	H7	107.631	H6	C1	H7	107.395
H8	C2	H9	106.108	H10	C3	H11	105.854
H12	N4	H13	104.942

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

using model chemistry: PBEPBEultrafine/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	-0.485
2	C	-0.289
3	C	-0.183
4	N	-0.685
5	H	0.159
6	H	0.158
7	H	0.158
8	H	0.139
9	H	0.139
10	H	0.153
11	H	0.153
12	H	0.291
13	H	0.291

	x	y	z	Total
	-0.227	1.464	0.000	1.482
CHELPG
AIM
ESP

	x	y	z
x	6.642	0.626	0.000
y	0.626	6.088	0.000
z	0.000	0.000	5.799

<r²>	113.889
(<r²>)^1/2	10.672

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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