All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-25.407078
Energy at 298.15K	-25.415155
Nuclear repulsion energy	49.430361

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3458	3339	3.62
2	A'	3090	2984	80.27
3	A'	3050	2945	40.38
4	A'	3024	2921	31.20
5	A'	1677	1620	18.26
6	A'	1501	1450	3.12
7	A'	1482	1431	0.02
8	A'	1407	1359	9.14
9	A'	1364	1317	16.77
10	A'	1139	1100	12.44
11	A'	1050	1014	31.92
12	A'	897	866	125.36
13	A'	865	835	34.13
14	A'	387	374	6.48
15	A"	3543	3422	1.45
16	A"	3104	2997	111.48
17	A"	3074	2968	0.11
18	A"	1494	1442	8.26
19	A"	1379	1332	0.01
20	A"	1252	1209	0.02
21	A"	991	957	2.31
22	A"	761	735	2.35
23	A"	280	270	36.93
24	A"	251	243	27.57

Unscaled Zero Point Vibrational Energy (zpe) 20259.9 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 19565.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-31G*

A	B	C
1.03566	0.28483	0.25390

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.339	-0.046	0.000
C2	0.000	0.601	0.000
C3	1.211	-0.373	0.000
H4	2.171	0.177	0.000
H5	1.194	-1.024	0.894
H6	1.194	-1.024	-0.894
H7	0.052	1.261	-0.885
H8	0.052	1.261	0.885
H9	-1.406	-0.665	0.816
H10	-1.406	-0.665	-0.816

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4868	2.5699	3.5168	2.8585	2.8585	2.1034	2.1034	1.0263	1.0263
C2	1.4868		1.5536	2.2121	2.2061	2.2061	1.1051	1.1051	2.0604	2.0604
C3	2.5699	1.5536		1.1071	1.1066	1.1066	2.1898	2.1898	2.7564	2.7564
H4	3.5168	2.2121	1.1071		1.7884	1.7884	2.5395	2.5395	3.7645	3.7645
H5	2.8585	2.2061	1.1066	1.7884		1.7887	3.1133	2.5549	2.6260	3.1330
H6	2.8585	2.2061	1.1066	1.7884	1.7887		2.5549	3.1133	3.1330	2.6260
H7	2.1034	1.1051	2.1898	2.5395	3.1133	2.5549		1.7696	2.9541	2.4163
H8	2.1034	1.1051	2.1898	2.5395	2.5549	3.1133	1.7696		2.4163	2.9541
H9	1.0263	2.0604	2.7564	3.7645	2.6260	3.1330	2.9541	2.4163		1.6324
H10	1.0263	2.0604	2.7564	3.7645	3.1330	2.6260	2.4163	2.9541	1.6324

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.384		N1	C2	H7	107.585
N1	C2	H8	107.585		C2	N1	H9	108.757
C2	N1	H10	108.757		C2	C3	H4	111.383
C2	C3	H5	110.942		C2	C3	H6	110.942
C3	C2	H7	109.750		C3	C2	H8	109.750
H4	C3	H5	107.786		H4	C3	H6	107.786
H5	C3	H6	107.847		H7	C2	H8	106.384
H9	N1	H10	105.357

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.491
2	C	-0.249
3	C	-0.457
4	H	0.148
5	H	0.138
6	H	0.138
7	H	0.147
8	H	0.147
9	H	0.240
10	H	0.240

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.202	-1.130	0.000	1.650
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	5.084	0.044	-0.105
y	0.044	4.373	-0.110
z	-0.105	-0.110	3.850

<r²> (average value of r²) Ų

<r2>	52.148
(<r2>)1/2	7.221

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-25.407666
Energy at 298.15K
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/CEP-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-31G*

A	B	C
1.03566	0.28483	0.25390

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability