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	hartrees
Energy at 0K	-174.452906
Energy at 298.15K	-174.463370
HF Energy	-174.452906
Nuclear repulsion energy	131.102216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3350	1.15
2	A'	3144	3013	28.89
3	A'	3055	2927	34.92
4	A'	3043	2916	60.49
5	A'	3033	2907	13.61
6	A'	1658	1589	17.42
7	A'	1488	1426	5.12
8	A'	1474	1413	1.16
9	A'	1465	1404	0.12
10	A'	1403	1344	1.59
11	A'	1395	1337	7.60
12	A'	1315	1260	11.41
13	A'	1156	1108	2.68
14	A'	1120	1073	19.52
15	A'	1065	1021	0.07
16	A'	932	893	120.90
17	A'	865	829	60.63
18	A'	450	432	2.78
19	A'	263	252	3.30
20	A"	3575	3426	0.01
21	A"	3134	3004	45.29
22	A"	3094	2965	47.05
23	A"	3067	2939	1.20
24	A"	1475	1414	7.41
25	A"	1390	1333	0.43
26	A"	1318	1263	0.66
27	A"	1236	1184	0.06
28	A"	1036	993	0.00
29	A"	860	824	1.46
30	A"	751	720	3.36
31	A"	315	302	40.63
32	A"	231	221	3.92
33	A"	135	129	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.419	1.296	0.000
C2	0.000	0.744	0.000
C3	-0.054	-0.783	0.000
N4	-1.380	-1.383	0.000
H5	1.428	2.395	0.000
H6	1.978	0.960	0.887
H7	1.978	0.960	-0.887
H8	-0.548	1.121	0.882
H9	-0.548	1.121	-0.882
H10	0.493	-1.166	-0.879
H11	0.493	-1.166	0.879
H12	-1.901	-1.042	-0.808
H13	-1.901	-1.042	0.808

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5223	2.5477	3.8739	1.0994	1.1012	1.1012	2.1627	2.1627	2.7730	2.7730	4.1400	4.1400
C2	1.5223		1.5280	2.5351	2.1827	2.1787	2.1787	1.1045	1.1045	2.1595	2.1595	2.7307	2.7307
C3	2.5477	1.5280		1.4552	3.5065	2.8202	2.8202	2.1554	2.1554	1.1036	1.1036	2.0329	2.0329
N4	3.8739	2.5351	1.4552		4.7067	4.1893	4.1893	2.7813	2.7813	2.0803	2.0803	1.0205	1.0205
H5	1.0994	2.1827	3.5065	4.7067		1.7750	1.7750	2.5111	2.5111	3.7851	3.7851	4.8524	4.8524
H6	1.1012	2.1787	2.8202	4.1893	1.7750		1.7739	2.5316	3.0882	3.1371	2.5931	4.6829	4.3659
H7	1.1012	2.1787	2.8202	4.1893	1.7750	1.7739		3.0882	2.5316	2.5931	3.1371	4.3659	4.6829
H8	2.1627	1.1045	2.1554	2.7813	2.5111	2.5316	3.0882		1.7636	3.0680	2.5127	3.0598	2.5517
H9	2.1627	1.1045	2.1554	2.7813	2.5111	3.0882	2.5316	1.7636		2.5127	3.0680	2.5517	3.0598
H10	2.7730	2.1595	1.1036	2.0803	3.7851	3.1371	2.5931	3.0680	2.5127		1.7571	2.3987	2.9316
H11	2.7730	2.1595	1.1036	2.0803	3.7851	2.5931	3.1371	2.5127	3.0680	1.7571		2.9316	2.3987
H12	4.1400	2.7307	2.0329	1.0205	4.8524	4.6829	4.3659	3.0598	2.5517	2.3987	2.9316		1.6168
H13	4.1400	2.7307	2.0329	1.0205	4.8524	4.3659	4.6829	2.5517	3.0598	2.9316	2.3987	1.6168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.278	C1	C2	H8	109.814
C1	C2	H9	109.814	C2	C1	H5	111.710
C2	C1	H6	111.274	C2	C1	H7	111.274
C2	C3	N4	116.353	C2	C3	H10	109.229
C2	C3	H11	109.229	C3	C2	H8	108.860
C3	C2	H9	108.860	C3	N4	H12	109.133
C3	N4	H13	109.133	N4	C3	H10	107.985
N4	C3	H11	107.985	H5	C1	H6	107.530
H5	C1	H7	107.530	H6	C1	H7	107.304
H8	C2	H9	105.947	H10	C3	H11	105.517
H12	N4	H13	104.772

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.088
2	C	-0.123
3	C	0.003
4	N	-0.216
5	H	0.039
6	H	0.042
7	H	0.042
8	H	0.028
9	H	0.028
10	H	0.039
11	H	0.039
12	H	0.083
13	H	0.083

	x	y	z	Total
	-0.240	1.280	0.000	1.302
CHELPG
AIM
ESP

	x	y	z
x	6.774	0.552	0.000
y	0.552	6.245	0.000
z	0.000	0.000	5.858

<r²>	112.347
(<r²>)^1/2	10.599

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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