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	hartrees
Energy at 0K	-174.289301
Energy at 298.15K	-174.299598
HF Energy	-174.289301
Nuclear repulsion energy	130.340399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3358	3.19
2	A'	3038	3011	34.51
3	A'	2963	2936	43.20
4	A'	2949	2922	62.62
5	A'	2938	2911	5.60
6	A'	1615	1600	21.72
7	A'	1459	1446	5.92
8	A'	1444	1431	1.22
9	A'	1432	1419	0.07
10	A'	1358	1345	5.59
11	A'	1345	1332	3.75
12	A'	1278	1266	6.19
13	A'	1111	1101	2.71
14	A'	1065	1055	10.53
15	A'	1015	1006	0.28
16	A'	888	880	117.89
17	A'	819	811	91.29
18	A'	432	428	3.24
19	A'	252	250	3.93
20	A"	3467	3436	0.75
21	A"	3029	3001	57.81
22	A"	2992	2965	45.57
23	A"	2964	2937	0.58
24	A"	1450	1437	8.48
25	A"	1351	1338	0.64
26	A"	1282	1271	0.81
27	A"	1200	1189	0.02
28	A"	1007	998	0.00
29	A"	834	827	1.47
30	A"	726	719	2.91
31	A"	299	296	41.04
32	A"	216	214	4.72
33	A"	127	126	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.429	1.307	0.000
C2	0.000	0.752	0.000
C3	-0.054	-0.786	0.000
N4	-1.389	-1.396	0.000
H5	1.439	2.407	0.000
H6	1.987	0.968	0.888
H7	1.987	0.968	-0.888
H8	-0.549	1.126	0.884
H9	-0.549	1.126	-0.884
H10	0.493	-1.168	-0.881
H11	0.493	-1.168	0.881
H12	-1.913	-1.063	-0.816
H13	-1.913	-1.063	0.816

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5324	2.5643	3.9041	1.1006	1.1023	1.1023	2.1737	2.1737	2.7883	2.7883	4.1765	4.1765
C2	1.5324		1.5389	2.5580	2.1932	2.1871	2.1871	1.1057	1.1057	2.1692	2.1692	2.7600	2.7600
C3	2.5643	1.5389		1.4681	3.5248	2.8338	2.8338	2.1641	2.1641	1.1049	1.1049	2.0486	2.0486
N4	3.9041	2.5580	1.4681		4.7394	4.2161	4.2161	2.8014	2.8014	2.0905	2.0905	1.0246	1.0246
H5	1.1006	2.1932	3.5248	4.7394		1.7774	1.7774	2.5248	2.5248	3.8016	3.8016	4.8929	4.8929
H6	1.1023	2.1871	2.8338	4.2161	1.7774		1.7767	2.5410	3.0978	3.1505	2.6068	4.7154	4.3974
H7	1.1023	2.1871	2.8338	4.2161	1.7774	1.7767		3.0978	2.5410	2.6068	3.1505	4.3974	4.7154
H8	2.1737	1.1057	2.1641	2.8014	2.5248	2.5410	3.0978		1.7672	3.0763	2.5199	3.0886	2.5801
H9	2.1737	1.1057	2.1641	2.8014	2.5248	3.0978	2.5410	1.7672		2.5199	3.0763	2.5801	3.0886
H10	2.7883	2.1692	1.1049	2.0905	3.8016	3.1505	2.6068	3.0763	2.5199		1.7620	2.4086	2.9454
H11	2.7883	2.1692	1.1049	2.0905	3.8016	2.6068	3.1505	2.5199	3.0763	1.7620		2.9454	2.4086
H12	4.1765	2.7600	2.0486	1.0246	4.8929	4.7154	4.3974	3.0886	2.5801	2.4086	2.9454		1.6310
H13	4.1765	2.7600	2.0486	1.0246	4.8929	4.3974	4.7154	2.5801	3.0886	2.9454	2.4086	1.6310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.213	C1	C2	H8	109.914
C1	C2	H9	109.914	C2	C1	H5	111.761
C2	C1	H6	111.168	C2	C1	H7	111.168
C2	C3	N4	116.553	C2	C3	H10	109.161
C2	C3	H11	109.161	C3	C2	H8	108.722
C3	C2	H9	108.722	C3	N4	H12	109.251
C3	N4	H13	109.251	N4	C3	H10	107.841
N4	C3	H11	107.841	H5	C1	H6	107.572
H5	C1	H7	107.572	H6	C1	H7	107.390
H8	C2	H9	106.098	H10	C3	H11	105.749
H12	N4	H13	105.485

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

using model chemistry: PBEPBE/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	-0.340
2	C	-0.278
3	C	-0.147
4	N	-0.434
5	H	0.122
6	H	0.119
7	H	0.119
8	H	0.111
9	H	0.111
10	H	0.125
11	H	0.125
12	H	0.184
13	H	0.184

	x	y	z
x	7.353	0.671	0.000
y	0.671	6.920	0.000
z	0.000	0.000	6.299

<r²>	114.045
(<r²>)^1/2	10.679

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

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

States and conformations

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