All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-135.133642
Energy at 298.15K	-135.141684
Nuclear repulsion energy	82.247851

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/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'	3533	3399	0.58
2	A'	3106	2988	57.09
3	A'	3044	2928	38.64
4	A'	3029	2914	30.58
5	A'	1711	1646	26.41
6	A'	1547	1488	3.53
7	A'	1530	1472	0.17
8	A'	1450	1395	3.30
9	A'	1414	1360	13.14
10	A'	1163	1119	19.34
11	A'	1069	1029	22.63
12	A'	898	864	4.19
13	A'	619	596	317.45
14	A'	402	387	19.79
15	A"	3649	3510	0.01
16	A"	3113	2995	75.61
17	A"	3078	2961	6.20
18	A"	1539	1481	6.99
19	A"	1397	1344	0.16
20	A"	1290	1241	0.25
21	A"	1013	975	0.23
22	A"	795	765	2.55
23	A"	279	268	38.75
24	A"	253	244	18.26

Unscaled Zero Point Vibrational Energy (zpe) 20460.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 19682.9 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 B3LYP/6-31G

A	B	C
1.06681	0.28568	0.25662

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.299	-0.105	0.000
C2	0.000	0.572	0.000
C3	1.233	-0.353	0.000
H4	2.167	0.224	0.000
H5	1.235	-1.000	0.887
H6	1.235	-1.000	-0.887
H7	0.036	1.230	-0.877
H8	0.036	1.230	0.877
H9	-1.507	-0.632	0.840
H10	-1.507	-0.632	-0.840

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4648	2.5442	3.4811	2.8301	2.8301	2.0820	2.0820	1.0135	1.0135
C2	1.4648		1.5416	2.1943	2.1870	2.1870	1.0974	1.0974	2.1043	2.1043
C3	2.5442	1.5416		1.0977	1.0976	1.0976	2.1704	2.1704	2.8798	2.8798
H4	3.4811	2.1943	1.0977		1.7754	1.7754	2.5142	2.5142	3.8648	3.8648
H5	2.8301	2.1870	1.0976	1.7754		1.7740	3.0861	2.5320	2.7675	3.2618
H6	2.8301	2.1870	1.0976	1.7754	1.7740		2.5320	3.0861	3.2618	2.7675
H7	2.0820	1.0974	2.1704	2.5142	3.0861	2.5320		1.7546	2.9666	2.4193
H8	2.0820	1.0974	2.1704	2.5142	2.5320	3.0861	1.7546		2.4193	2.9666
H9	1.0135	2.1043	2.8798	3.8648	2.7675	3.2618	2.9666	2.4193		1.6800
H10	1.0135	2.1043	2.8798	3.8648	3.2618	2.7675	2.4193	2.9666	1.6800

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.586		N1	C2	H7	107.839
N1	C2	H8	107.839		C2	N1	H9	115.014
C2	N1	H10	115.014		C2	C3	H4	111.371
C2	C3	H5	110.798		C2	C3	H6	110.798
C3	C2	H7	109.501		C3	C2	H8	109.501
H4	C3	H5	107.949		H4	C3	H6	107.949
H5	C3	H6	107.836		H7	C2	H8	106.150
H9	N1	H10	111.960

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.688
2	C	-0.115
3	C	-0.401
4	H	0.126
5	H	0.126
6	H	0.126
7	H	0.139
8	H	0.139
9	H	0.274
10	H	0.274

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

	x	y	z	Total
	0.706	-1.043	0.000	1.259
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	4.798	-0.126	-0.130
y	-0.126	4.285	-0.197
z	-0.130	-0.197	3.815

<r²> (average value of r²) Ų

<r2>	59.413
(<r2>)1/2	7.708

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-135.132800
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/6-31G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G

A	B	C
1.06681	0.28568	0.25662

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability