All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-135.183212
Energy at 298.15K	-135.191346
HF Energy	-135.183212
Nuclear repulsion energy	82.999734

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 wB97X-D/cc-pVTZ

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'	3524	3369	0.83
2	A'	3117	2980	43.32
3	A'	3055	2921	36.90
4	A'	3036	2902	22.58
5	A'	1664	1591	22.48
6	A'	1505	1439	2.85
7	A'	1487	1421	0.37
8	A'	1420	1358	12.15
9	A'	1392	1331	8.46
10	A'	1166	1114	9.63
11	A'	1084	1036	28.24
12	A'	906	866	26.42
13	A'	864	826	148.89
14	A'	411	393	6.58
15	A"	3604	3446	0.14
16	A"	3114	2977	61.57
17	A"	3085	2949	2.74
18	A"	1500	1434	8.18
19	A"	1399	1337	0.03
20	A"	1275	1219	0.04
21	A"	1015	971	1.09
22	A"	777	743	1.15
23	A"	281	269	26.16
24	A"	230	219	18.87

Unscaled Zero Point Vibrational Energy (zpe) 20454.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 19554.3 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 wB97X-D/cc-pVTZ

A	B	C
1.07150	0.29407	0.26254

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.302	-0.092	0.000
C2	0.000	0.572	0.000
C3	1.209	-0.350	0.000
H4	2.146	0.212	0.000
H5	1.209	-0.994	0.881
H6	1.209	-0.994	-0.881
H7	0.034	1.229	-0.872
H8	0.034	1.229	0.872
H9	-1.386	-0.686	0.813
H10	-1.386	-0.686	-0.813

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4620	2.5244	3.4620	2.8096	2.8096	2.0714	2.0714	1.0105	1.0105
C2	1.4620		1.5204	2.1764	2.1661	2.1661	1.0916	1.0916	2.0410	2.0410
C3	2.5244	1.5204		1.0928	1.0920	1.0920	2.1518	2.1518	2.7403	2.7403
H4	3.4620	2.1764	1.0928		1.7642	1.7642	2.5006	2.5006	3.7344	3.7344
H5	2.8096	2.1661	1.0920	1.7642		1.7624	3.0648	2.5141	2.6136	3.1142
H6	2.8096	2.1661	1.0920	1.7642	1.7624		2.5141	3.0648	3.1142	2.6136
H7	2.0714	1.0916	2.1518	2.5006	3.0648	2.5141		1.7432	2.9192	2.3846
H8	2.0714	1.0916	2.1518	2.5006	2.5141	3.0648	1.7432		2.3846	2.9192
H9	1.0105	2.0410	2.7403	3.7344	2.6136	3.1142	2.9192	2.3846		1.6268
H10	1.0105	2.0410	2.7403	3.7344	3.1142	2.6136	2.3846	2.9192	1.6268

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.637		N1	C2	H7	107.541
N1	C2	H8	107.541		C2	N1	H9	109.933
C2	N1	H10	109.933		C2	C3	H4	111.737
C2	C3	H5	110.957		C2	C3	H6	110.957
C3	C2	H7	109.844		C3	C2	H8	109.844
H4	C3	H5	107.703		H4	C3	H6	107.703
H5	C3	H6	107.603		H7	C2	H8	105.969
H9	N1	H10	107.217

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.309
2	C	-0.071
3	C	-0.267
4	H	0.081
5	H	0.079
6	H	0.079
7	H	0.086
8	H	0.086
9	H	0.118
10	H	0.118

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

	x	y	z	Total
	0.894	-0.902	0.000	1.270
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.772 2.526 0.000 y 2.526 -20.304 0.000 z 0.000 0.000 -19.045

Traceless   x y z x -4.097 2.526 0.000 y 2.526 1.105 0.000 z 0.000 0.000 2.993

Polar 3z2-r2 5.985 x2-y2 -3.468 xy 2.526 xz 0.000 yz 0.000

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

	x	y	z
x	5.544	0.083	0.000
y	0.083	5.041	0.000
z	0.000	0.000	4.859

<r²> (average value of r²) Ų

<r2>	58.281
(<r2>)1/2	7.634

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-135.182966
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 wB97X-D/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/cc-pVTZ

A	B	C
1.07150	0.29407	0.26254

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability