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	hartrees
Energy at 0K	-174.449730
Energy at 298.15K	-174.459953
HF Energy	-174.449730
Nuclear repulsion energy	129.942402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3357	3.33
2	A'	3005	2989	37.71
3	A'	2946	2930	51.83
4	A'	2935	2919	42.34
5	A'	2921	2905	12.11
6	A'	1616	1607	20.30
7	A'	1476	1467	4.77
8	A'	1461	1453	0.77
9	A'	1449	1441	0.00
10	A'	1375	1368	3.13
11	A'	1348	1341	4.04
12	A'	1293	1286	5.63
13	A'	1095	1089	1.83
14	A'	1030	1024	11.81
15	A'	979	974	0.48
16	A'	873	868	73.93
17	A'	787	782	110.63
18	A'	428	425	2.89
19	A'	257	256	3.88
20	A"	3449	3430	0.04
21	A"	2999	2982	66.17
22	A"	2971	2954	32.38
23	A"	2940	2924	2.16
24	A"	1467	1459	6.76
25	A"	1348	1341	0.18
26	A"	1288	1281	0.60
27	A"	1207	1200	0.00
28	A"	1008	1002	0.02
29	A"	838	833	0.79
30	A"	729	725	1.91
31	A"	264	263	33.95
32	A"	212	211	8.05
33	A"	124	123	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.438	1.313	0.000
C2	0.000	0.759	0.000
C3	-0.052	-0.786	0.000
N4	-1.396	-1.402	0.000
H5	1.445	2.410	0.000
H6	1.994	0.978	0.886
H7	1.994	0.978	-0.886
H8	-0.543	1.134	0.881
H9	-0.543	1.134	-0.881
H10	0.486	-1.168	-0.879
H11	0.486	-1.168	0.879
H12	-1.929	-1.100	-0.819
H13	-1.929	-1.100	0.819

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5407	2.5739	3.9241	1.0970	1.0984	1.0984	2.1755	2.1755	2.7992	2.7992	4.2219	4.2219
C2	1.5407		1.5454	2.5721	2.1941	2.1926	2.1926	1.1011	1.1011	2.1733	2.1733	2.8008	2.8008
C3	2.5739	1.5454		1.4780	3.5291	2.8427	2.8427	2.1687	2.1687	1.1000	1.1000	2.0712	2.0712
N4	3.9241	2.5721	1.4780		4.7538	4.2350	4.2350	2.8165	2.8165	2.0907	2.0907	1.0224	1.0224
H5	1.0970	2.1941	3.5291	4.7538		1.7713	1.7713	2.5214	2.5214	3.8075	3.8075	4.9366	4.9366
H6	1.0984	2.1926	2.8427	4.2350	1.7713		1.7717	2.5419	3.0957	3.1613	2.6225	4.7547	4.4392
H7	1.0984	2.1926	2.8427	4.2350	1.7713	1.7717		3.0957	2.5419	2.6225	3.1613	4.4392	4.7547
H8	2.1755	1.1011	2.1687	2.8165	2.5214	2.5419	3.0957		1.7622	3.0758	2.5221	3.1302	2.6293
H9	2.1755	1.1011	2.1687	2.8165	2.5214	3.0957	2.5419	1.7622		2.5221	3.0758	2.6293	3.1302
H10	2.7992	2.1733	1.1000	2.0907	3.8075	3.1613	2.6225	3.0758	2.5221		1.7589	2.4169	2.9532
H11	2.7992	2.1733	1.1000	2.0907	3.8075	2.6225	3.1613	2.5221	3.0758	1.7589		2.9532	2.4169
H12	4.2219	2.8008	2.0712	1.0224	4.9366	4.7547	4.4392	3.1302	2.6293	2.4169	2.9532		1.6372
H13	4.2219	2.8008	2.0712	1.0224	4.9366	4.4392	4.7547	2.6293	3.1302	2.9532	2.4169	1.6372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.029	C1	C2	H8	109.744
C1	C2	H9	109.744	C2	C1	H5	111.465
C2	C1	H6	111.256	C2	C1	H7	111.256
C2	C3	N4	116.568	C2	C3	H10	109.326
C2	C3	H11	109.326	C3	C2	H8	108.898
C3	C2	H9	108.898	C3	N4	H12	110.537
C3	N4	H13	110.537	N4	C3	H10	107.476
N4	C3	H11	107.476	H5	C1	H6	107.576
H5	C1	H7	107.576	H6	C1	H7	107.512
H8	C2	H9	106.299	H10	C3	H11	106.168
H12	N4	H13	106.394

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.539
2	C	-0.084
3	C	-0.036
4	N	-0.727
5	H	0.140
6	H	0.149
7	H	0.149
8	H	0.137
9	H	0.137
10	H	0.138
11	H	0.138
12	H	0.199
13	H	0.199

	x	y	z	Total
	-0.093	1.360	0.000	1.363
CHELPG
AIM
ESP

	x	y	z
x	8.341	0.843	0.000
y	0.843	8.208	0.000
z	0.000	0.000	6.846

<r²>	115.445
(<r²>)^1/2	10.745

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

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