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	hartrees
Energy at 0K	-174.443581
Energy at 298.15K	-174.453854
HF Energy	-174.443581
Nuclear repulsion energy	130.701087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3375	3.59
2	A'	3037	2998	41.49
3	A'	2966	2928	60.26
4	A'	2957	2919	48.34
5	A'	2945	2907	11.20
6	A'	1629	1608	20.79
7	A'	1480	1461	4.96
8	A'	1466	1447	0.63
9	A'	1454	1435	0.00
10	A'	1380	1362	3.87
11	A'	1361	1343	4.13
12	A'	1299	1282	5.97
13	A'	1110	1095	2.22
14	A'	1054	1040	13.90
15	A'	1002	989	0.35
16	A'	888	876	79.11
17	A'	806	796	101.75
18	A'	437	431	2.96
19	A'	261	258	4.01
20	A"	3499	3454	0.01
21	A"	3030	2990	71.65
22	A"	3000	2961	37.82
23	A"	2970	2931	1.48
24	A"	1472	1453	6.92
25	A"	1361	1343	0.21
26	A"	1297	1280	0.60
27	A"	1214	1198	0.01
28	A"	1015	1002	0.04
29	A"	843	832	0.89
30	A"	731	722	1.96
31	A"	269	265	35.32
32	A"	216	213	7.59
33	A"	121	120	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.432	1.296	0.000
C2	0.000	0.753	0.000
C3	0.053	-0.782	0.000
N4	1.392	-1.385	0.000
H5	-1.447	2.391	0.000
H6	-1.983	0.955	0.884
H7	-1.983	0.955	-0.884
H8	0.543	1.127	0.880
H9	0.543	1.127	-0.880
H10	-0.486	-1.163	0.878
H11	-0.486	-1.163	-0.878
H12	1.916	-1.069	-0.813
H13	1.916	-1.069	0.813

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5316	2.5539	3.8942	1.0947	1.0962	1.0962	2.1680	2.1680	2.7775	2.7775	4.1791	4.1791
C2	1.5316		1.5354	2.5512	2.1861	2.1805	2.1805	1.0991	1.0991	2.1626	2.1626	2.7661	2.7661
C3	2.5539	1.5354		1.4688	3.5096	2.8181	2.8181	2.1579	2.1579	1.0981	1.0981	2.0533	2.0533
N4	3.8942	2.5512	1.4688		4.7247	4.2009	4.2009	2.7940	2.7940	2.0844	2.0844	1.0179	1.0179
H5	1.0947	2.1861	3.5096	4.7247		1.7693	1.7693	2.5163	2.5163	3.7851	3.7851	4.8935	4.8935
H6	1.0962	2.1805	2.8181	4.2009	1.7693		1.7680	2.5313	3.0851	2.5938	3.1355	4.7095	4.3937
H7	1.0962	2.1805	2.8181	4.2009	1.7693	1.7680		3.0851	2.5313	3.1355	2.5938	4.3937	4.7095
H8	2.1680	1.0991	2.1579	2.7940	2.5163	2.5313	3.0851		1.7591	2.5103	3.0642	3.0941	2.5910
H9	2.1680	1.0991	2.1579	2.7940	2.5163	3.0851	2.5313	1.7591		3.0642	2.5103	2.5910	3.0941
H10	2.7775	2.1626	1.0981	2.0844	3.7851	2.5938	3.1355	2.5103	3.0642		1.7554	2.9388	2.4046
H11	2.7775	2.1626	1.0981	2.0844	3.7851	3.1355	2.5938	3.0642	2.5103	1.7554		2.4046	2.9388
H12	4.1791	2.7661	2.0533	1.0179	4.8935	4.7095	4.3937	3.0941	2.5910	2.9388	2.4046		1.6261
H13	4.1791	2.7661	2.0533	1.0179	4.8935	4.3937	4.7095	2.5910	3.0941	2.4046	2.9388	1.6261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.687	C1	C2	H8	109.947
C1	C2	H9	109.947	C2	C1	H5	111.647
C2	C1	H6	111.052	C2	C1	H7	111.052
C2	C3	N4	116.309	C2	C3	H10	109.213
C2	C3	H11	109.213	C3	C2	H8	108.860
C3	C2	H9	108.860	C3	N4	H12	110.059
C3	N4	H13	110.059	N4	C3	H10	107.768
N4	C3	H11	107.768	H5	C1	H6	107.705
H5	C1	H7	107.705	H6	C1	H7	107.494
H8	C2	H9	106.330	H10	C3	H11	106.089
H12	N4	H13	106.084

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.466
2	C	-0.021
3	C	0.068
4	N	-0.755
5	H	0.113
6	H	0.128
7	H	0.128
8	H	0.115
9	H	0.115
10	H	0.109
11	H	0.109
12	H	0.179
13	H	0.179

	x	y	z	Total
	-0.096	1.365	0.000	1.369
CHELPG
AIM
ESP

	x	y	z
x	8.219	0.807	0.000
y	0.807	8.045	0.000
z	0.000	0.000	6.764

<r²>	113.732
(<r²>)^1/2	10.665

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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