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	hartrees
Energy at 0K	-174.254173
Energy at 298.15K	-174.264645
HF Energy	-174.070545
Nuclear repulsion energy	130.928497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3306	1.53
2	A'	3154	2994	35.44
3	A'	3078	2922	50.63
4	A'	3072	2916	29.13
5	A'	3054	2899	21.63
6	A'	1719	1632	22.60
7	A'	1560	1481	3.30
8	A'	1545	1467	1.06
9	A'	1534	1456	0.18
10	A'	1458	1384	2.13
11	A'	1437	1364	5.21
12	A'	1359	1290	11.66
13	A'	1170	1111	6.60
14	A'	1112	1056	10.65
15	A'	1057	1004	2.61
16	A'	953	904	148.95
17	A'	873	829	64.31
18	A'	451	428	3.05
19	A'	268	255	4.05
20	A"	3572	3391	0.58
21	A"	3148	2988	60.13
22	A"	3119	2961	39.05
23	A"	3087	2930	6.35
24	A"	1551	1472	6.38
25	A"	1422	1349	0.47
26	A"	1355	1287	0.50
27	A"	1276	1212	0.00
28	A"	1057	1003	0.06
29	A"	879	834	1.63
30	A"	759	721	2.07
31	A"	312	296	51.58
32	A"	232	221	5.33
33	A"	136	129	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.428	1.295	0.000
C2	0.000	0.748	0.000
C3	0.052	-0.783	0.000
N4	1.389	-1.382	0.000
H5	-1.437	2.388	0.000
H6	-1.978	0.956	0.883
H7	-1.978	0.956	-0.883
H8	0.541	1.123	0.879
H9	0.541	1.123	-0.879
H10	-0.483	-1.165	0.877
H11	-0.483	-1.165	-0.877
H12	1.906	-1.049	-0.812
H13	1.906	-1.049	0.812

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5286	2.5510	3.8854	1.0933	1.0946	1.0946	2.1626	2.1626	2.7773	2.7773	4.1552	4.1552
C2	1.5286		1.5326	2.5431	2.1803	2.1765	2.1765	1.0977	1.0977	2.1599	2.1599	2.7429	2.7429
C3	2.5510	1.5326		1.4644	3.5036	2.8157	2.8157	2.1552	2.1552	1.0961	1.0961	2.0411	2.0411
N4	3.8854	2.5431	1.4644		4.7115	4.1932	4.1932	2.7868	2.7868	2.0782	2.0782	1.0184	1.0184
H5	1.0933	2.1803	3.5036	4.7115		1.7674	1.7674	2.5070	2.5070	3.7823	3.7823	4.8632	4.8632
H6	1.0946	2.1765	2.8157	4.1932	1.7674		1.7665	2.5248	3.0788	2.5954	3.1359	4.6885	4.3720
H7	1.0946	2.1765	2.8157	4.1932	1.7674	1.7665		3.0788	2.5248	3.1359	2.5954	4.3720	4.6885
H8	2.1626	1.0977	2.1552	2.7868	2.5070	2.5248	3.0788		1.7574	2.5072	3.0607	3.0724	2.5665
H9	2.1626	1.0977	2.1552	2.7868	2.5070	3.0788	2.5248	1.7574		3.0607	2.5072	2.5665	3.0724
H10	2.7773	2.1599	1.0961	2.0782	3.7823	2.5954	3.1359	2.5072	3.0607		1.7536	2.9277	2.3928
H11	2.7773	2.1599	1.0961	2.0782	3.7823	3.1359	2.5954	3.0607	2.5072	1.7536		2.3928	2.9277
H12	4.1552	2.7429	2.0411	1.0184	4.8632	4.6885	4.3720	3.0724	2.5665	2.9277	2.3928		1.6231
H13	4.1552	2.7429	2.0411	1.0184	4.8632	4.3720	4.6885	2.5665	3.0724	2.3928	2.9277	1.6231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.888	C1	C2	H8	109.771
C1	C2	H9	109.771	C2	C1	H5	111.436
C2	C1	H6	111.059	C2	C1	H7	111.059
C2	C3	N4	116.088	C2	C3	H10	109.383
C2	C3	H11	109.383	C3	C2	H8	108.921
C3	C2	H9	108.921	C3	N4	H12	109.271
C3	N4	H13	109.271	N4	C3	H10	107.644
N4	C3	H11	107.644	H5	C1	H6	107.761
H5	C1	H7	107.761	H6	C1	H7	107.592
H8	C2	H9	106.351	H10	C3	H11	106.246
H12	N4	H13	105.673

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

using model chemistry: B2PLYP/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	-0.461
2	C	-0.275
3	C	-0.142
4	N	-0.731
5	H	0.152
6	H	0.150
7	H	0.150
8	H	0.132
9	H	0.132
10	H	0.146
11	H	0.146
12	H	0.300
13	H	0.300

	x	y	z	Total
	0.190	1.513	0.000	1.525
CHELPG
AIM
ESP

	x	y	z
x	6.288	0.516	0.000
y	0.516	5.735	0.000
z	0.000	0.000	5.611

<r²>	113.041
(<r²>)^1/2	10.632

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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