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	hartrees
Energy at 0K	-174.526230
Energy at 298.15K	-174.536625
HF Energy	-174.526230
Nuclear repulsion energy	130.749347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3474	3357	4.45
2	A'	3090	2986	46.96
3	A'	3026	2924	69.79
4	A'	3020	2918	30.56
5	A'	3003	2902	23.99
6	A'	1717	1659	29.82
7	A'	1526	1475	6.94
8	A'	1510	1460	1.29
9	A'	1497	1447	0.18
10	A'	1425	1377	5.23
11	A'	1406	1359	4.87
12	A'	1337	1292	6.49
13	A'	1144	1106	4.22
14	A'	1086	1050	11.21
15	A'	1030	995	1.21
16	A'	922	891	142.94
17	A'	844	816	93.42
18	A'	443	428	3.26
19	A'	265	256	4.35
20	A"	3548	3429	1.89
21	A"	3083	2979	88.40
22	A"	3057	2954	37.92
23	A"	3024	2922	4.79
24	A"	1519	1468	8.89
25	A"	1407	1360	0.49
26	A"	1337	1292	0.77
27	A"	1251	1209	0.00
28	A"	1046	1011	0.00
29	A"	866	837	1.47
30	A"	747	722	2.22
31	A"	295	285	46.77
32	A"	223	215	5.75
33	A"	130	125	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.427	1.305	0.000
C2	0.000	0.751	0.000
C3	-0.053	-0.784	0.000
N4	-1.387	-1.390	0.000
H5	1.435	2.398	0.000
H6	1.984	0.972	0.882
H7	1.984	0.972	-0.882
H8	-0.544	1.125	0.877
H9	-0.544	1.125	-0.877
H10	0.486	-1.168	-0.874
H11	0.486	-1.168	0.874
H12	-1.911	-1.079	-0.813
H13	-1.911	-1.079	0.813

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5308	2.5604	3.8964	1.0933	1.0946	1.0946	2.1649	2.1649	2.7865	2.7865	4.1814	4.1814
C2	1.5308		1.5363	2.5510	2.1849	2.1821	2.1821	1.0978	1.0978	2.1638	2.1638	2.7678	2.7678
C3	2.5604	1.5363		1.4651	3.5134	2.8304	2.8304	2.1580	2.1580	1.0962	1.0962	2.0491	2.0491
N4	3.8964	2.5510	1.4651		4.7241	4.2094	4.2094	2.7940	2.7940	2.0788	2.0788	1.0160	1.0160
H5	1.0933	2.1849	3.5134	4.7241		1.7640	1.7640	2.5115	2.5115	3.7924	3.7924	4.8937	4.8937
H6	1.0946	2.1821	2.8304	4.2094	1.7640		1.7639	2.5323	3.0832	3.1476	2.6121	4.7166	4.4019
H7	1.0946	2.1821	2.8304	4.2094	1.7640	1.7639		3.0832	2.5323	2.6121	3.1476	4.4019	4.7166
H8	2.1649	1.0978	2.1580	2.7940	2.5115	2.5323	3.0832		1.7539	3.0636	2.5138	3.0956	2.5943
H9	2.1649	1.0978	2.1580	2.7940	2.5115	3.0832	2.5323	1.7539		2.5138	3.0636	2.5943	3.0956
H10	2.7865	2.1638	1.0962	2.0788	3.7924	3.1476	2.6121	3.0636	2.5138		1.7485	2.3989	2.9324
H11	2.7865	2.1638	1.0962	2.0788	3.7924	2.6121	3.1476	2.5138	3.0636	1.7485		2.9324	2.3989
H12	4.1814	2.7678	2.0491	1.0160	4.8937	4.7166	4.4019	3.0956	2.5943	2.3989	2.9324		1.6265
H13	4.1814	2.7678	2.0491	1.0160	4.8937	4.4019	4.7166	2.5943	3.0956	2.9324	2.3989	1.6265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.193	C1	C2	H8	109.794
C1	C2	H9	109.794	C2	C1	H5	111.654
C2	C1	H6	111.343	C2	C1	H7	111.343
C2	C3	N4	116.396	C2	C3	H10	109.426
C2	C3	H11	109.426	C3	C2	H8	108.886
C3	C2	H9	108.886	C3	N4	H12	110.040
C3	N4	H13	110.040	N4	C3	H10	107.638
N4	C3	H11	107.638	H5	C1	H6	107.461
H5	C1	H7	107.461	H6	C1	H7	107.355
H8	C2	H9	106.030	H10	C3	H11	105.788
H12	N4	H13	106.339

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

using model chemistry: B3LYP/6-311G*

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	-0.616
2	C	-0.401
3	C	-0.261
4	N	-0.718
5	H	0.209
6	H	0.203
7	H	0.203
8	H	0.185
9	H	0.185
10	H	0.203
11	H	0.203
12	H	0.302
13	H	0.302

	x	y	z	Total
	-0.245	1.402	0.000	1.423
CHELPG
AIM
ESP

	x	y	z
x	6.923	0.576	0.000
y	0.576	6.469	0.000
z	0.000	0.000	6.028

<r²>	113.795
(<r²>)^1/2	10.667

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

using model chemistry: B3LYP/6-311G*

States and conformations

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