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	hartrees
Energy at 0K	-174.559393
Energy at 298.15K	-174.569766
HF Energy	-174.559393
Nuclear repulsion energy	131.041157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3363	1.32
2	A'	3087	2984	37.29
3	A'	3022	2922	52.05
4	A'	3013	2913	43.99
5	A'	3001	2900	11.22
6	A'	1661	1605	20.90
7	A'	1512	1462	4.77
8	A'	1497	1447	1.12
9	A'	1486	1436	0.02
10	A'	1414	1366	4.20
11	A'	1397	1350	3.54
12	A'	1332	1287	6.35
13	A'	1137	1099	3.27
14	A'	1082	1046	13.60
15	A'	1025	991	0.52
16	A'	909	879	93.31
17	A'	828	800	111.59
18	A'	443	428	2.75
19	A'	264	256	3.69
20	A"	3555	3436	0.00
21	A"	3079	2976	66.63
22	A"	3050	2948	35.69
23	A"	3020	2919	1.66
24	A"	1501	1451	6.72
25	A"	1388	1342	0.17
26	A"	1325	1280	0.58
27	A"	1244	1203	0.00
28	A"	1036	1001	0.00
29	A"	861	832	0.94
30	A"	747	722	2.32
31	A"	276	267	34.77
32	A"	220	213	7.27
33	A"	130	126	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.426	1.299	0.000
C2	0.000	0.750	0.000
C3	-0.053	-0.781	0.000
N4	-1.386	-1.385	0.000
H5	1.435	2.390	0.000
H6	1.978	0.964	0.881
H7	1.978	0.964	-0.881
H8	-0.541	1.123	0.876
H9	-0.541	1.123	-0.876
H10	0.486	-1.161	-0.873
H11	0.486	-1.161	0.873
H12	-1.911	-1.080	-0.812
H13	-1.911	-1.080	0.812

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5282	2.5525	3.8872	1.0906	1.0921	1.0921	2.1602	2.1602	2.7746	2.7746	4.1779	4.1779
C2	1.5282		1.5321	2.5451	2.1791	2.1759	2.1759	1.0947	1.0947	2.1561	2.1561	2.7675	2.7675
C3	2.5525	1.5321		1.4632	3.5027	2.8189	2.8189	2.1519	2.1519	1.0937	1.0937	2.0495	2.0495
N4	3.8872	2.5451	1.4632		4.7121	4.1962	4.1962	2.7873	2.7873	2.0771	2.0771	1.0136	1.0136
H5	1.0906	2.1791	3.5027	4.7121		1.7616	1.7616	2.5051	2.5051	3.7776	3.7776	4.8881	4.8881
H6	1.0921	2.1759	2.8189	4.1962	1.7616		1.7613	2.5239	3.0749	3.1335	2.5967	4.7081	4.3940
H7	1.0921	2.1759	2.8189	4.1962	1.7616	1.7613		3.0749	2.5239	2.5967	3.1335	4.3940	4.7081
H8	2.1602	1.0947	2.1519	2.7873	2.5051	2.5239	3.0749		1.7513	3.0539	2.5036	3.0946	2.5950
H9	2.1602	1.0947	2.1519	2.7873	2.5051	3.0749	2.5239	1.7513		2.5036	3.0539	2.5950	3.0946
H10	2.7746	2.1561	1.0937	2.0771	3.7776	3.1335	2.5967	3.0539	2.5036		1.7464	2.3985	2.9305
H11	2.7746	2.1561	1.0937	2.0771	3.7776	2.5967	3.1335	2.5036	3.0539	1.7464		2.9305	2.3985
H12	4.1779	2.7675	2.0495	1.0136	4.8881	4.7081	4.3940	3.0946	2.5950	2.3985	2.9305		1.6233
H13	4.1779	2.7675	2.0495	1.0136	4.8881	4.3940	4.7081	2.5950	3.0946	2.9305	2.3985	1.6233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.040	C1	C2	H8	109.789
C1	C2	H9	109.789	C2	C1	H5	111.534
C2	C1	H6	111.190	C2	C1	H7	111.190
C2	C3	N4	116.335	C2	C3	H10	109.255
C2	C3	H11	109.255	C3	C2	H8	108.871
C3	C2	H9	108.871	C3	N4	H12	110.361
C3	N4	H13	110.361	N4	C3	H10	107.772
N4	C3	H11	107.772	H5	C1	H6	107.621
H5	C1	H7	107.621	H6	C1	H7	107.490
H8	C2	H9	106.246	H10	C3	H11	105.953
H12	N4	H13	106.402

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.305
2	C	-0.149
3	C	-0.083
4	N	-0.321
5	H	0.099
6	H	0.091
7	H	0.091
8	H	0.076
9	H	0.076
10	H	0.089
11	H	0.089
12	H	0.124
13	H	0.124

	x	y	z	Total
	-0.195	1.269	0.000	1.284
CHELPG
AIM
ESP

	x	y	z
x	7.501	0.673	0.000
y	0.673	7.103	0.000
z	0.000	0.000	6.388

<r²>	113.254
(<r²>)^1/2	10.642

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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