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	hartrees
Energy at 0K	-173.547245
Energy at 298.15K	-173.557575
HF Energy	-173.547245
Nuclear repulsion energy	131.688325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3350	0.82
2	A'	3078	3021	18.88
3	A'	2982	2926	27.04
4	A'	2961	2905	60.34
5	A'	2950	2894	1.39
6	A'	1601	1571	23.51
7	A'	1453	1426	7.29
8	A'	1435	1408	1.13
9	A'	1423	1396	0.29
10	A'	1357	1331	0.84
11	A'	1350	1325	12.71
12	A'	1267	1243	4.52
13	A'	1143	1122	5.33
14	A'	1107	1087	12.24
15	A'	1059	1039	0.45
16	A'	887	871	64.80
17	A'	814	799	168.46
18	A'	443	435	5.04
19	A'	252	247	5.25
20	A"	3505	3439	0.02
21	A"	3061	3003	29.72
22	A"	3012	2956	40.64
23	A"	2987	2931	0.18
24	A"	1441	1414	10.61
25	A"	1338	1313	0.64
26	A"	1272	1248	0.61
27	A"	1195	1173	0.04
28	A"	998	979	0.05
29	A"	829	814	1.85
30	A"	729	715	4.84
31	A"	309	303	49.12
32	A"	225	221	7.68
33	A"	138	136	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.417	1.269	0.000
C2	0.000	0.745	0.000
C3	-0.059	-0.770	0.000
N4	-1.376	-1.363	0.000
H5	1.457	2.370	0.000
H6	1.970	0.915	0.888
H7	1.970	0.915	-0.888
H8	-0.550	1.124	0.884
H9	-0.550	1.124	-0.884
H10	0.496	-1.152	-0.880
H11	0.496	-1.152	0.880
H12	-1.901	-1.035	-0.819
H13	-1.901	-1.035	0.819

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5106	2.5174	3.8375	1.1016	1.1042	1.1042	2.1615	2.1615	2.7352	2.7352	4.1212	4.1212
C2	1.5106		1.5162	2.5173	2.1826	2.1672	2.1672	1.1082	1.1082	2.1489	2.1489	2.7297	2.7297
C3	2.5174	1.5162		1.4439	3.4870	2.7830	2.7830	2.1471	2.1471	1.1084	1.1084	2.0323	2.0323
N4	3.8375	2.5173	1.4439		4.6862	4.1438	4.1438	2.7655	2.7655	2.0795	2.0795	1.0260	1.0260
H5	1.1016	2.1826	3.4870	4.6862		1.7797	1.7797	2.5226	2.5226	3.7548	3.7548	4.8517	4.8517
H6	1.1042	2.1672	2.7830	4.1438	1.7797		1.7756	2.5287	3.0877	3.0930	2.5382	4.6577	4.3345
H7	1.1042	2.1672	2.7830	4.1438	1.7797	1.7756		3.0877	2.5287	2.5382	3.0930	4.3345	4.6577
H8	2.1615	1.1082	2.1471	2.7655	2.5226	2.5287	3.0877		1.7681	3.0636	2.5049	3.0634	2.5475
H9	2.1615	1.1082	2.1471	2.7655	2.5226	3.0877	2.5287	1.7681		2.5049	3.0636	2.5475	3.0634
H10	2.7352	2.1489	1.1084	2.0795	3.7548	3.0930	2.5382	3.0636	2.5049		1.7596	2.4005	2.9400
H11	2.7352	2.1489	1.1084	2.0795	3.7548	2.5382	3.0930	2.5049	3.0636	1.7596		2.9400	2.4005
H12	4.1212	2.7297	2.0323	1.0260	4.8517	4.6577	4.3345	3.0634	2.5475	2.4005	2.9400		1.6372
H13	4.1212	2.7297	2.0323	1.0260	4.8517	4.3345	4.6577	2.5475	3.0634	2.9400	2.4005	1.6372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.545	C1	C2	H8	110.310
C1	C2	H9	110.310	C2	C1	H5	112.398
C2	C1	H6	111.006	C2	C1	H7	111.006
C2	C3	N4	116.490	C2	C3	H10	108.928
C2	C3	H11	108.928	C3	C2	H8	108.803
C3	C2	H9	108.803	C3	N4	H12	109.577
C3	N4	H13	109.577	N4	C3	H10	108.412
N4	C3	H11	108.412	H5	C1	H6	107.577
H5	C1	H7	107.577	H6	C1	H7	107.036
H8	C2	H9	105.830	H10	C3	H11	105.071
H12	N4	H13	105.851

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

using model chemistry: LSDA/6-31G**

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	-0.426
2	C	-0.249
3	C	-0.153
4	N	-0.604
5	H	0.139
6	H	0.139
7	H	0.139
8	H	0.120
9	H	0.120
10	H	0.133
11	H	0.133
12	H	0.255
13	H	0.255

	x	y	z	Total
	-0.268	1.412	0.000	1.437
CHELPG
AIM
ESP

	x	y	z
x	6.734	0.567	0.000
y	0.567	6.123	0.000
z	0.000	0.000	5.917

<r²>	111.059
(<r²>)^1/2	10.538

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

using model chemistry: LSDA/6-31G**

States and conformations

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