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	hartrees
Energy at 0K	-174.509975
Energy at 298.15K	-174.520316
HF Energy	-174.509975
Nuclear repulsion energy	130.579210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3375	1.18
2	A'	3104	2993	38.81
3	A'	3033	2924	70.91
4	A'	3027	2919	23.79
5	A'	3012	2904	22.85
6	A'	1667	1607	31.28
7	A'	1513	1459	6.17
8	A'	1499	1445	1.05
9	A'	1489	1435	0.05
10	A'	1415	1364	3.95
11	A'	1400	1350	6.29
12	A'	1328	1280	7.12
13	A'	1131	1091	2.39
14	A'	1087	1048	21.84
15	A'	1027	990	0.34
16	A'	900	867	63.35
17	A'	807	778	155.57
18	A'	444	428	4.07
19	A'	265	255	4.85
20	A"	3589	3461	0.64
21	A"	3097	2986	70.88
22	A"	3072	2962	35.59
23	A"	3040	2931	4.59
24	A"	1504	1450	8.59
25	A"	1384	1335	0.09
26	A"	1323	1276	0.42
27	A"	1240	1195	0.00
28	A"	1030	993	0.02
29	A"	859	828	1.27
30	A"	746	719	1.72
31	A"	276	266	44.87
32	A"	223	215	9.95
33	A"	130	125	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.433	1.302	0.000
C2	0.000	0.755	0.000
C3	-0.055	-0.782	0.000
N4	-1.389	-1.387	0.000
H5	1.444	2.397	0.000
H6	1.986	0.964	0.884
H7	1.986	0.964	-0.884
H8	-0.541	1.132	0.879
H9	-0.541	1.132	-0.879
H10	0.483	-1.164	-0.877
H11	0.483	-1.164	0.877
H12	-1.921	-1.102	-0.819
H13	-1.921	-1.102	0.819

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5336	2.5601	3.8981	1.0951	1.0965	1.0965	2.1680	2.1680	2.7843	2.7843	4.2068	4.2068
C2	1.5336		1.5377	2.5533	2.1863	2.1842	2.1842	1.0993	1.0993	2.1647	2.1647	2.7946	2.7946
C3	2.5601	1.5377		1.4654	3.5141	2.8277	2.8277	2.1611	2.1611	1.0978	1.0978	2.0627	2.0627
N4	3.8981	2.5533	1.4654		4.7270	4.2077	4.2077	2.7993	2.7993	2.0797	2.0797	1.0168	1.0168
H5	1.0951	2.1863	3.5141	4.7270		1.7689	1.7689	2.5130	2.5130	3.7911	3.7911	4.9229	4.9229
H6	1.0965	2.1842	2.8277	4.2077	1.7689		1.7689	2.5331	3.0867	3.1452	2.6055	4.7366	4.4202
H7	1.0965	2.1842	2.8277	4.2077	1.7689	1.7689		3.0867	2.5331	2.6055	3.1452	4.4202	4.7366
H8	2.1680	1.0993	2.1611	2.7993	2.5130	2.5331	3.0867		1.7590	3.0668	2.5138	3.1268	2.6261
H9	2.1680	1.0993	2.1611	2.7993	2.5130	3.0867	2.5331	1.7590		2.5138	3.0668	2.6261	3.1268
H10	2.7843	2.1647	1.0978	2.0797	3.7911	3.1452	2.6055	3.0668	2.5138		1.7546	2.4053	2.9425
H11	2.7843	2.1647	1.0978	2.0797	3.7911	2.6055	3.1452	2.5138	3.0668	1.7546		2.9425	2.4053
H12	4.2068	2.7946	2.0627	1.0168	4.9229	4.7366	4.4202	3.1268	2.6261	2.4053	2.9425		1.6375
H13	4.2068	2.7946	2.0627	1.0168	4.9229	4.4202	4.7366	2.6261	3.1268	2.9425	2.4053	1.6375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.934	C1	C2	H8	109.761
C1	C2	H9	109.761	C2	C1	H5	111.456
C2	C1	H6	111.200	C2	C1	H7	111.200
C2	C3	N4	116.450	C2	C3	H10	109.304
C2	C3	H11	109.304	C3	C2	H8	108.945
C3	C2	H9	108.945	C3	N4	H12	111.114
C3	N4	H13	111.114	N4	C3	H10	107.596
N4	C3	H11	107.596	H5	C1	H6	107.631
H5	C1	H7	107.631	H6	C1	H7	107.531
H8	C2	H9	106.272	H10	C3	H11	106.093
H12	N4	H13	107.272

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

using model chemistry: B3LYP/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	-0.566
2	C	-0.087
3	C	-0.281
4	N	-0.603
5	H	0.146
6	H	0.145
7	H	0.145
8	H	0.134
9	H	0.134
10	H	0.136
11	H	0.136
12	H	0.281
13	H	0.281

	x	y	z	Total
	-0.128	1.499	0.000	1.504
CHELPG
AIM
ESP

	x	y	z
x	7.384	0.619	0.000
y	0.619	7.250	0.000
z	0.000	0.000	6.211

<r²>	114.268
(<r²>)^1/2	10.690

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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