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	hartrees
Energy at 0K	-174.400265
Energy at 298.15K	-174.410495
HF Energy	-174.400265
Nuclear repulsion energy	129.475315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3358	3.70
2	A'	3022	3006	41.75
3	A'	2956	2940	64.12
4	A'	2948	2932	36.86
5	A'	2932	2916	23.23
6	A'	1623	1614	26.79
7	A'	1475	1467	4.96
8	A'	1460	1453	1.00
9	A'	1449	1441	0.05
10	A'	1375	1367	3.24
11	A'	1353	1346	5.46
12	A'	1289	1283	9.03
13	A'	1094	1088	1.91
14	A'	1035	1029	15.53
15	A'	984	979	0.36
16	A'	872	867	79.59
17	A'	788	784	129.88
18	A'	428	426	3.58
19	A'	256	255	4.74
20	A"	3462	3444	0.00
21	A"	3016	3000	73.30
22	A"	2990	2974	38.00
23	A"	2957	2942	5.28
24	A"	1467	1459	8.16
25	A"	1347	1340	0.15
26	A"	1287	1280	0.52
27	A"	1205	1198	0.00
28	A"	1005	1000	0.04
29	A"	837	833	1.31
30	A"	728	725	1.68
31	A"	278	276	45.19
32	A"	217	216	7.81
33	A"	125	125	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.442	1.318	0.000
C2	0.000	0.761	0.000
C3	-0.054	-0.788	0.000
N4	-1.399	-1.407	0.000
H5	1.448	2.421	0.000
H6	2.001	0.981	0.890
H7	2.001	0.981	-0.890
H8	-0.546	1.139	0.885
H9	-0.546	1.139	-0.885
H10	0.486	-1.173	-0.884
H11	0.486	-1.173	0.884
H12	-1.933	-1.107	-0.823
H13	-1.933	-1.107	0.823

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5458	2.5835	3.9373	1.1023	1.1037	1.1037	2.1836	2.1836	2.8111	2.8111	4.2370	4.2370
C2	1.5458		1.5506	2.5811	2.2022	2.2008	2.2008	1.1067	1.1067	2.1819	2.1819	2.8117	2.8117
C3	2.5835	1.5506		1.4812	3.5428	2.8537	2.8537	2.1774	2.1774	1.1051	1.1051	2.0767	2.0767
N4	3.9373	2.5811	1.4812		4.7708	4.2494	4.2494	2.8280	2.8280	2.0956	2.0956	1.0263	1.0263
H5	1.1023	2.2022	3.5428	4.7708		1.7804	1.7804	2.5302	2.5302	3.8238	3.8238	4.9552	4.9552
H6	1.1037	2.2008	2.8537	4.2494	1.7804		1.7806	2.5515	3.1085	3.1754	2.6334	4.7720	4.4543
H7	1.1037	2.2008	2.8537	4.2494	1.7804	1.7806		3.1085	2.5515	2.6334	3.1754	4.4543	4.7720
H8	2.1836	1.1067	2.1774	2.8280	2.5302	2.5515	3.1085		1.7708	3.0892	2.5323	3.1445	2.6406
H9	2.1836	1.1067	2.1774	2.8280	2.5302	3.1085	2.5515	1.7708		2.5323	3.0892	2.6406	3.1445
H10	2.8111	2.1819	1.1051	2.0956	3.8238	3.1754	2.6334	3.0892	2.5323		1.7680	2.4215	2.9620
H11	2.8111	2.1819	1.1051	2.0956	3.8238	2.6334	3.1754	2.5323	3.0892	1.7680		2.9620	2.4215
H12	4.2370	2.8117	2.0767	1.0263	4.9552	4.7720	4.4543	3.1445	2.6406	2.4215	2.9620		1.6460
H13	4.2370	2.8117	2.0767	1.0263	4.9552	4.4543	4.7720	2.6406	3.1445	2.9620	2.4215	1.6460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.097	C1	C2	H8	109.710
C1	C2	H9	109.710	C2	C1	H5	111.424
C2	C1	H6	111.230	C2	C1	H7	111.230
C2	C3	N4	116.695	C2	C3	H10	109.345
C2	C3	H11	109.345	C3	C2	H8	108.910
C3	C2	H9	108.910	C3	N4	H12	110.511
C3	N4	H13	110.511	N4	C3	H10	107.350
N4	C3	H11	107.350	H5	C1	H6	107.614
H5	C1	H7	107.614	H6	C1	H7	107.536
H8	C2	H9	106.271	H10	C3	H11	106.251
H12	N4	H13	106.624

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

using model chemistry: BLYP/6-31+G**

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	-0.578
2	C	-0.062
3	C	-0.297
4	N	-0.574
5	H	0.144
6	H	0.144
7	H	0.144
8	H	0.132
9	H	0.132
10	H	0.133
11	H	0.133
12	H	0.275
13	H	0.275

	x	y	z	Total
	-0.110	1.502	0.000	1.506
CHELPG
AIM
ESP

	x	y	z
x	7.837	0.718	0.000
y	0.718	7.765	0.000
z	0.000	0.000	6.459

<r²>	116.247
(<r²>)^1/2	10.782

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

using model chemistry: BLYP/6-31+G**

States and conformations

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