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	hartrees
Energy at 0K	-174.412919
Energy at 298.15K	-174.423314
HF Energy	-174.412919
Nuclear repulsion energy	131.572436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3375	2.97
2	A'	3132	3003	41.42
3	A'	3056	2929	66.26
4	A'	3050	2924	35.45
5	A'	3035	2910	20.90
6	A'	1723	1652	31.78
7	A'	1526	1462	8.05
8	A'	1510	1447	1.32
9	A'	1496	1434	0.24
10	A'	1421	1363	4.03
11	A'	1411	1352	8.00
12	A'	1331	1276	6.19
13	A'	1156	1108	3.24
14	A'	1115	1069	16.70
15	A'	1057	1014	0.34
16	A'	928	889	135.40
17	A'	856	821	97.30
18	A'	444	425	3.88
19	A'	256	246	4.71
20	A"	3600	3451	0.80
21	A"	3124	2994	74.07
22	A"	3094	2966	43.71
23	A"	3063	2936	2.92
24	A"	1518	1455	9.80
25	A"	1410	1352	0.55
26	A"	1338	1283	0.72
27	A"	1250	1198	0.00
28	A"	1045	1002	0.00
29	A"	861	825	1.62
30	A"	743	712	2.56
31	A"	295	283	48.11
32	A"	222	213	6.25
33	A"	130	124	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.420	1.287	0.000
C2	0.000	0.746	0.000
C3	-0.054	-0.778	0.000
N4	-1.381	-1.374	0.000
H5	1.439	2.377	0.000
H6	1.972	0.949	0.880
H7	1.972	0.949	-0.880
H8	-0.542	1.121	0.875
H9	-0.542	1.121	-0.875
H10	0.485	-1.161	-0.872
H11	0.485	-1.161	0.872
H12	-1.900	-1.058	-0.810
H13	-1.900	-1.058	0.810

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5198	2.5372	3.8636	1.0904	1.0920	1.0920	2.1551	2.1551	2.7615	2.7615	4.1446	4.1446
C2	1.5198		1.5249	2.5303	2.1751	2.1692	2.1692	1.0953	1.0953	2.1519	2.1519	2.7423	2.7423
C3	2.5372	1.5249		1.4543	3.4905	2.8043	2.8043	2.1466	2.1466	1.0939	1.0939	2.0346	2.0346
N4	3.8636	2.5303	1.4543		4.6930	4.1732	4.1732	2.7738	2.7738	2.0699	2.0699	1.0125	1.0125
H5	1.0904	2.1751	3.4905	4.6930		1.7599	1.7599	2.5038	2.5038	3.7666	3.7666	4.8584	4.8584
H6	1.0920	2.1692	2.8043	4.1732	1.7599		1.7592	2.5204	3.0709	3.1196	2.5818	4.6773	4.3620
H7	1.0920	2.1692	2.8043	4.1732	1.7599	1.7592		3.0709	2.5204	2.5818	3.1196	4.3620	4.6773
H8	2.1551	1.0953	2.1466	2.7738	2.5038	2.5204	3.0709		1.7497	3.0511	2.5019	3.0708	2.5681
H9	2.1551	1.0953	2.1466	2.7738	2.5038	3.0709	2.5204	1.7497		2.5019	3.0511	2.5681	3.0708
H10	2.7615	2.1519	1.0939	2.0699	3.7666	3.1196	2.5818	3.0511	2.5019		1.7431	2.3871	2.9193
H11	2.7615	2.1519	1.0939	2.0699	3.7666	2.5818	3.1196	2.5019	3.0511	1.7431		2.9193	2.3871
H12	4.1446	2.7423	2.0346	1.0125	4.8584	4.6773	4.3620	3.0708	2.5681	2.3871	2.9193		1.6200
H13	4.1446	2.7423	2.0346	1.0125	4.8584	4.3620	4.6773	2.5681	3.0708	2.9193	2.3871	1.6200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.882	C1	C2	H8	109.931
C1	C2	H9	109.931	C2	C1	H5	111.822
C2	C1	H6	111.251	C2	C1	H7	111.251
C2	C3	N4	116.253	C2	C3	H10	109.409
C2	C3	H11	109.409	C3	C2	H8	108.917
C3	C2	H9	108.917	C3	N4	H12	109.838
C3	N4	H13	109.838	N4	C3	H10	107.803
N4	C3	H11	107.803	H5	C1	H6	107.487
H5	C1	H7	107.487	H6	C1	H7	107.318
H8	C2	H9	106.024	H10	C3	H11	105.634
H12	N4	H13	106.269

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

using model chemistry: B1B95/6-311G*

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	-0.650
2	C	-0.442
3	C	-0.290
4	N	-0.736
5	H	0.222
6	H	0.217
7	H	0.217
8	H	0.202
9	H	0.202
10	H	0.217
11	H	0.217
12	H	0.312
13	H	0.312

	x	y	z	Total
	-0.240	1.425	0.000	1.445
CHELPG
AIM
ESP

	x	y	z
x	6.839	0.548	0.000
y	0.548	6.372	0.000
z	0.000	0.000	5.952

<r²>	112.130
(<r²>)^1/2	10.589

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

using model chemistry: B1B95/6-311G*

States and conformations

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