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	hartrees
Energy at 0K	-174.488926
Energy at 298.15K	-174.499296
HF Energy	-174.488926
Nuclear repulsion energy	131.225024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3383	0.45
2	A'	3110	2999	33.73
3	A'	3035	2927	61.29
4	A'	3029	2921	30.41
5	A'	3016	2908	13.19
6	A'	1664	1604	28.34
7	A'	1505	1451	7.94
8	A'	1491	1438	0.83
9	A'	1480	1427	0.05
10	A'	1407	1357	5.23
11	A'	1399	1349	5.13
12	A'	1326	1278	5.25
13	A'	1139	1099	2.37
14	A'	1099	1060	16.57
15	A'	1040	1003	0.19
16	A'	905	873	68.59
17	A'	816	787	147.95
18	A'	445	429	3.85
19	A'	261	252	4.60
20	A"	3592	3464	0.19
21	A"	3103	2992	60.22
22	A"	3073	2964	35.88
23	A"	3044	2935	1.74
24	A"	1496	1442	8.50
25	A"	1387	1338	0.15
26	A"	1323	1276	0.38
27	A"	1239	1195	0.01
28	A"	1035	998	0.00
29	A"	860	829	1.21
30	A"	746	719	2.27
31	A"	281	271	42.72
32	A"	221	213	8.29
33	A"	130	125	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.423	1.295	0.000
C2	0.000	0.750	0.000
C3	-0.054	-0.778	0.000
N4	-1.382	-1.379	0.000
H5	1.436	2.387	0.000
H6	1.976	0.958	0.882
H7	1.976	0.958	-0.882
H8	-0.541	1.124	0.877
H9	-0.541	1.124	-0.877
H10	0.486	-1.159	-0.873
H11	0.486	-1.159	0.873
H12	-1.909	-1.086	-0.814
H13	-1.909	-1.086	0.814

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5241	2.5458	3.8755	1.0924	1.0938	1.0938	2.1582	2.1582	2.7679	2.7679	4.1750	4.1750
C2	1.5241		1.5289	2.5381	2.1776	2.1739	2.1739	1.0966	1.0966	2.1547	2.1547	2.7702	2.7702
C3	2.5458	1.5289		1.4572	3.4985	2.8134	2.8134	2.1511	2.1511	1.0955	1.0955	2.0484	2.0484
N4	3.8755	2.5381	1.4572		4.7035	4.1853	4.1853	2.7829	2.7829	2.0742	2.0742	1.0135	1.0135
H5	1.0924	2.1776	3.4985	4.7035		1.7641	1.7641	2.5042	2.5042	3.7734	3.7734	4.8893	4.8893
H6	1.0938	2.1739	2.8134	4.1853	1.7641		1.7637	2.5229	3.0754	3.1276	2.5886	4.7058	4.3899
H7	1.0938	2.1739	2.8134	4.1853	1.7641	1.7637		3.0754	2.5229	2.5886	3.1276	4.3899	4.7058
H8	2.1582	1.0966	2.1511	2.7829	2.5042	2.5229	3.0754		1.7540	3.0553	2.5042	3.1008	2.5995
H9	2.1582	1.0966	2.1511	2.7829	2.5042	3.0754	2.5229	1.7540		2.5042	3.0553	2.5995	3.1008
H10	2.7679	2.1547	1.0955	2.0742	3.7734	3.1276	2.5886	3.0553	2.5042		1.7467	2.3970	2.9310
H11	2.7679	2.1547	1.0955	2.0742	3.7734	2.5886	3.1276	2.5042	3.0553	1.7467		2.9310	2.3970
H12	4.1750	2.7702	2.0484	1.0135	4.8893	4.7058	4.3899	3.1008	2.5995	2.3970	2.9310		1.6290
H13	4.1750	2.7702	2.0484	1.0135	4.8893	4.3899	4.7058	2.5995	3.1008	2.9310	2.3970	1.6290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.992	C1	C2	H8	109.799
C1	C2	H9	109.799	C2	C1	H5	111.593
C2	C1	H6	111.214	C2	C1	H7	111.214
C2	C3	N4	116.391	C2	C3	H10	109.253
C2	C3	H11	109.253	C3	C2	H8	108.909
C3	C2	H9	108.909	C3	N4	H12	110.729
C3	N4	H13	110.729	N4	C3	H10	107.845
N4	C3	H11	107.845	H5	C1	H6	107.584
H5	C1	H7	107.584	H6	C1	H7	107.449
H8	C2	H9	106.201	H10	C3	H11	105.726
H12	N4	H13	106.962

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

using model chemistry: B3PW91/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	-0.365
2	C	-0.215
3	C	-0.196
4	N	-0.404
5	H	0.128
6	H	0.114
7	H	0.114
8	H	0.100
9	H	0.100
10	H	0.118
11	H	0.118
12	H	0.193
13	H	0.193

	x	y	z
x	7.261	0.626	0.000
y	0.626	6.935	0.000
z	0.000	0.000	6.310

<r²>	112.797
(<r²>)^1/2	10.621

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

using model chemistry: B3PW91/TZVP

States and conformations

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