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	hartrees
Energy at 0K	-174.460529
Energy at 298.15K	-174.470715
HF Energy	-174.460529
Nuclear repulsion energy	129.775313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3538	3401	0.60
2	A'	3124	3003	57.80
3	A'	3046	2928	79.04
4	A'	3031	2914	18.09
5	A'	3025	2908	39.14
6	A'	1689	1624	35.24
7	A'	1530	1471	13.46
8	A'	1518	1459	2.63
9	A'	1507	1448	0.17
10	A'	1432	1377	12.30
11	A'	1398	1344	2.78
12	A'	1343	1291	0.61
13	A'	1136	1092	4.26
14	A'	1107	1064	19.13
15	A'	1044	1004	1.16
16	A'	891	856	32.05
17	A'	614	591	311.93
18	A'	439	422	12.41
19	A'	262	252	5.58
20	A"	3662	3520	0.33
21	A"	3122	3001	130.48
22	A"	3102	2982	18.61
23	A"	3066	2948	4.30
24	A"	1521	1463	11.65
25	A"	1369	1316	0.01
26	A"	1320	1269	0.02
27	A"	1245	1197	0.00
28	A"	1026	986	0.81
29	A"	865	831	0.73
30	A"	755	725	6.82
31	A"	253	243	46.08
32	A"	209	201	14.21
33	A"	126	121	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.445	1.311	0.000
C2	0.000	0.766	0.000
C3	-0.052	-0.784	0.000
N4	-1.402	-1.378	0.000
H5	1.461	2.408	0.000
H6	1.995	0.967	0.887
H7	1.995	0.967	-0.887
H8	-0.540	1.142	0.883
H9	-0.540	1.142	-0.883
H10	0.486	-1.164	-0.880
H11	0.486	-1.164	0.880
H12	-1.943	-1.205	-0.843
H13	-1.943	-1.205	0.843

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5441	2.5750	3.9155	1.0978	1.0990	1.0990	2.1794	2.1794	2.7963	2.7963	4.3031	4.3031
C2	1.5441		1.5513	2.5615	2.1978	2.1927	2.1927	1.1012	1.1012	2.1765	2.1765	2.8933	2.8933
C3	2.5750	1.5513		1.4742	3.5330	2.8364	2.8364	2.1743	2.1743	1.0993	1.0993	2.1125	2.1125
N4	3.9155	2.5615	1.4742		4.7464	4.2217	4.2217	2.8053	2.8053	2.0936	2.0936	1.0169	1.0169
H5	1.0978	2.1978	3.5330	4.7464		1.7749	1.7749	2.5275	2.5275	3.8063	3.8063	5.0351	5.0351
H6	1.0990	2.1927	2.8364	4.2217	1.7749		1.7741	2.5416	3.0971	3.1530	2.6114	4.8186	4.4975
H7	1.0990	2.1927	2.8364	4.2217	1.7749	1.7741		3.0971	2.5416	2.6114	3.1530	4.4975	4.8186
H8	2.1794	1.1012	2.1743	2.8053	2.5275	2.5416	3.0971		1.7657	3.0787	2.5241	3.2332	2.7342
H9	2.1794	1.1012	2.1743	2.8053	2.5275	3.0971	2.5416	1.7657		2.5241	3.0787	2.7342	3.2332
H10	2.7963	2.1765	1.0993	2.0936	3.8063	3.1530	2.6114	3.0787	2.5241		1.7599	2.4295	2.9784
H11	2.7963	2.1765	1.0993	2.0936	3.8063	2.6114	3.1530	2.5241	3.0787	1.7599		2.9784	2.4295
H12	4.3031	2.8933	2.1125	1.0169	5.0351	4.8186	4.4975	3.2332	2.7342	2.4295	2.9784		1.6866
H13	4.3031	2.8933	2.1125	1.0169	5.0351	4.4975	4.8186	2.7342	3.2332	2.9784	2.4295	1.6866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.578	C1	C2	H8	109.815
C1	C2	H9	109.815	C2	C1	H5	111.472
C2	C1	H6	110.989	C2	C1	H7	110.989
C2	C3	N4	115.674	C2	C3	H10	109.207
C2	C3	H11	109.207	C3	C2	H8	108.927
C3	C2	H9	108.927	C3	N4	H12	114.758
C3	N4	H13	114.758	N4	C3	H10	108.000
N4	C3	H11	108.000	H5	C1	H6	107.793
H5	C1	H7	107.793	H6	C1	H7	107.636
H8	C2	H9	106.593	H10	C3	H11	106.352
H12	N4	H13	112.053

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

using model chemistry: B3LYP/SDD

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	-0.627
2	C	-0.295
3	C	-0.316
4	N	-0.568
5	H	0.199
6	H	0.192
7	H	0.192
8	H	0.170
9	H	0.170
10	H	0.184
11	H	0.184
12	H	0.257
13	H	0.257

	x	y	z	Total
	-0.318	1.368	0.000	1.405
CHELPG
AIM
ESP

	x	y	z
x	6.201	0.676	0.000
y	0.676	5.746	0.000
z	0.000	0.000	5.496

<r²>	115.004
(<r²>)^1/2	10.724

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

using model chemistry: B3LYP/SDD

States and conformations

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