All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-134.993024
Energy at 298.15K	-135.001240
HF Energy	-134.852497
Nuclear repulsion energy	82.692819

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 B2PLYP/6-31G*

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'	3484	3307	1.74
2	A'	3144	2984	45.26
3	A'	3087	2930	35.47
4	A'	3067	2911	21.98
5	A'	1720	1633	21.91
6	A'	1556	1477	1.70
7	A'	1537	1459	0.00
8	A'	1457	1383	6.10
9	A'	1416	1344	16.95
10	A'	1185	1124	11.76
11	A'	1091	1036	27.73
12	A'	932	885	120.85
13	A'	892	846	63.38
14	A'	407	386	6.60
15	A"	3572	3391	0.64
16	A"	3148	2988	67.91
17	A"	3121	2962	2.12
18	A"	1546	1468	6.49
19	A"	1423	1351	0.00
20	A"	1305	1239	0.05
21	A"	1029	977	1.46
22	A"	793	753	0.87
23	A"	312	296	46.55
24	A"	265	251	11.02

Unscaled Zero Point Vibrational Energy (zpe) 20743.7 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 19689.9 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 B2PLYP/6-31G*

A	B	C
1.06530	0.29167	0.26048

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.310	-0.088	0.000
C2	0.000	0.573	0.000
C3	1.215	-0.353	0.000
H4	2.156	0.210	0.000
H5	1.215	-0.999	0.884
H6	1.215	-0.999	-0.884
H7	0.034	1.230	-0.874
H8	0.034	1.230	0.874
H9	-1.387	-0.689	0.815
H10	-1.387	-0.689	-0.815

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4671	2.5389	3.4790	2.8266	2.8266	2.0753	2.0753	1.0159	1.0159
C2	1.4671		1.5271	2.1865	2.1748	2.1748	1.0946	1.0946	2.0444	2.0444
C3	2.5389	1.5271		1.0964	1.0952	1.0952	2.1599	2.1599	2.7473	2.7473
H4	3.4790	2.1865	1.0964		1.7687	1.7687	2.5123	2.5123	3.7451	3.7451
H5	2.8266	2.1748	1.0952	1.7687		1.7676	3.0756	2.5234	2.6216	3.1233
H6	2.8266	2.1748	1.0952	1.7687	1.7676		2.5234	3.0756	3.1233	2.6216
H7	2.0753	1.0946	2.1599	2.5123	3.0756	2.5234		1.7490	2.9250	2.3882
H8	2.0753	1.0946	2.1599	2.5123	2.5234	3.0756	1.7490		2.3882	2.9250
H9	1.0159	2.0444	2.7473	3.7451	2.6216	3.1233	2.9250	2.3882		1.6308
H10	1.0159	2.0444	2.7473	3.7451	3.1233	2.6216	2.3882	2.9250	1.6308

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.958		N1	C2	H7	107.322
N1	C2	H8	107.322		C2	N1	H9	109.503
C2	N1	H10	109.503		C2	C3	H4	111.854
C2	C3	H5	110.984		C2	C3	H6	110.984
C3	C2	H7	109.848		C3	C2	H8	109.848
H4	C3	H5	107.614		H4	C3	H6	107.614
H5	C3	H6	107.600		H7	C2	H8	106.054
H9	N1	H10	106.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.727
2	C	-0.144
3	C	-0.462
4	H	0.148
5	H	0.143
6	H	0.143
7	H	0.151
8	H	0.151
9	H	0.299
10	H	0.299

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

	x	y	z	Total
	1.020	-1.067	0.000	1.476
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.112 2.668 0.000 y 2.668 -20.138 0.000 z 0.000 0.000 -19.094

Traceless   x y z x -4.496 2.668 0.000 y 2.668 1.465 0.000 z 0.000 0.000 3.031

Polar 3z2-r2 6.062 x2-y2 -3.974 xy 2.668 xz 0.000 yz 0.000

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

	x	y	z
x	4.582	0.269	0.000
y	0.269	4.189	0.000
z	0.000	0.000	4.275

<r²> (average value of r²) Ų

<r2>	58.646
(<r2>)1/2	7.658

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-134.992480
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 B2PLYP/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G*

A	B	C
1.06530	0.29167	0.26048

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability