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	hartrees
Energy at 0K	-174.558787
Energy at 298.15K	-174.569126
HF Energy	-174.558787
Nuclear repulsion energy	130.848702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3462	3336	1.59
2	A'	3091	2979	42.07
3	A'	3024	2914	71.01
4	A'	3019	2909	21.16
5	A'	3004	2895	20.91
6	A'	1671	1610	24.34
7	A'	1521	1466	4.86
8	A'	1507	1452	0.50
9	A'	1494	1440	0.05
10	A'	1417	1366	2.75
11	A'	1398	1347	5.46
12	A'	1328	1280	9.15
13	A'	1136	1094	3.13
14	A'	1077	1038	13.37
15	A'	1023	986	0.39
16	A'	906	874	96.69
17	A'	827	797	108.30
18	A'	435	419	3.41
19	A'	252	242	4.44
20	A"	3542	3413	0.21
21	A"	3086	2974	77.44
22	A"	3061	2950	33.51
23	A"	3029	2919	3.30
24	A"	1513	1458	6.79
25	A"	1391	1341	0.28
26	A"	1328	1279	0.49
27	A"	1244	1199	0.00
28	A"	1031	994	0.03
29	A"	854	823	1.18
30	A"	741	714	1.53
31	A"	283	273	42.53
32	A"	220	212	7.91
33	A"	127	122	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.431	1.296	0.000
C2	0.000	0.752	0.000
C3	-0.053	-0.781	0.000
N4	-1.390	-1.384	0.000
H5	1.443	2.389	0.000
H6	1.980	0.956	0.883
H7	1.980	0.956	-0.883
H8	-0.539	1.127	0.879
H9	-0.539	1.127	-0.879
H10	0.483	-1.162	-0.876
H11	0.483	-1.162	0.876
H12	-1.913	-1.072	-0.814
H13	-1.913	-1.072	0.814

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5303	2.5521	3.8905	1.0931	1.0943	1.0943	2.1635	2.1635	2.7763	2.7763	4.1778	4.1778
C2	1.5303		1.5343	2.5488	2.1818	2.1777	2.1777	1.0969	1.0969	2.1603	2.1603	2.7667	2.7667
C3	2.5521	1.5343		1.4668	3.5050	2.8158	2.8158	2.1561	2.1561	1.0953	1.0953	2.0518	2.0518
N4	3.8905	2.5488	1.4668		4.7181	4.1966	4.1966	2.7929	2.7929	2.0794	2.0794	1.0168	1.0168
H5	1.0931	2.1818	3.5050	4.7181		1.7668	1.7668	2.5089	2.5089	3.7815	3.7815	4.8898	4.8898
H6	1.0943	2.1777	2.8158	4.1966	1.7668		1.7664	2.5251	3.0791	3.1342	2.5938	4.7068	4.3907
H7	1.0943	2.1777	2.8158	4.1966	1.7668	1.7664		3.0791	2.5251	2.5938	3.1342	4.3907	4.7068
H8	2.1635	1.0969	2.1561	2.7929	2.5089	2.5251	3.0791		1.7577	3.0601	2.5068	3.0971	2.5943
H9	2.1635	1.0969	2.1561	2.7929	2.5089	3.0791	2.5251	1.7577		2.5068	3.0601	2.5943	3.0971
H10	2.7763	2.1603	1.0953	2.0794	3.7815	3.1342	2.5938	3.0601	2.5068		1.7523	2.3986	2.9337
H11	2.7763	2.1603	1.0953	2.0794	3.7815	2.5938	3.1342	2.5068	3.0601	1.7523		2.9337	2.3986
H12	4.1778	2.7667	2.0518	1.0168	4.8898	4.7068	4.3907	3.0971	2.5943	2.3986	2.9337		1.6283
H13	4.1778	2.7667	2.0518	1.0168	4.8898	4.3907	4.7068	2.5943	3.0971	2.9337	2.3986	1.6283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.765	C1	C2	H8	109.774
C1	C2	H9	109.774	C2	C1	H5	111.457
C2	C1	H6	111.047	C2	C1	H7	111.047
C2	C3	N4	116.244	C2	C3	H10	109.333
C2	C3	H11	109.333	C3	C2	H8	108.918
C3	C2	H9	108.918	C3	N4	H12	110.083
C3	N4	H13	110.083	N4	C3	H10	107.613
N4	C3	H11	107.613	H5	C1	H6	107.749
H5	C1	H7	107.749	H6	C1	H7	107.618
H8	C2	H9	106.491	H10	C3	H11	106.237
H12	N4	H13	106.403

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

using model chemistry: TPSSh/TZVP

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	-0.319
2	C	-0.179
3	C	-0.158
4	N	-0.398
5	H	0.113
6	H	0.099
7	H	0.099
8	H	0.083
9	H	0.083
10	H	0.102
11	H	0.102
12	H	0.186
13	H	0.186

	x	y	z	Total
	-0.151	1.445	0.000	1.453
CHELPG
AIM
ESP

	x	y	z
x	7.363	0.678	0.000
y	0.678	7.020	0.000
z	0.000	0.000	6.353

<r²>	113.392
(<r²>)^1/2	10.649

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

using model chemistry: TPSSh/TZVP

States and conformations

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