All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-133.795680
Energy at 298.15K	-133.803889
HF Energy	-133.502596
Nuclear repulsion energy	81.763228

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 MP2/3-21G*

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'	3419	3253	2.56
2	A'	3154	3000	33.92
3	A'	3100	2949	27.24
4	A'	3076	2927	14.89
5	A'	1761	1675	16.93
6	A'	1603	1525	2.57
7	A'	1586	1509	0.52
8	A'	1485	1413	4.10
9	A'	1430	1360	6.50
10	A'	1186	1128	13.90
11	A'	1038	987	1.18
12	A'	911	866	75.19
13	A'	799	760	169.99
14	A'	398	379	7.20
15	A"	3520	3349	1.70
16	A"	3160	3007	54.34
17	A"	3135	2982	0.08
18	A"	1601	1523	6.93
19	A"	1434	1364	0.20
20	A"	1336	1271	0.01
21	A"	1047	996	1.71
22	A"	802	763	1.13
23	A"	321	306	55.33
24	A"	268	255	10.23

Unscaled Zero Point Vibrational Energy (zpe) 20784.8 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 19772.5 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 MP2/3-21G*

A	B	C
1.03704	0.28431	0.25379

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.322	-0.110	0.000
C2	0.000	0.590	0.000
C3	1.236	-0.349	0.000
H4	2.169	0.225	0.000
H5	1.222	-0.990	0.889
H6	1.222	-0.990	-0.889
H7	0.028	1.237	-0.883
H8	0.028	1.237	0.883
H9	-1.416	-0.699	0.833
H10	-1.416	-0.699	-0.833

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4959	2.5691	3.5068	2.8345	2.8345	2.1017	2.1017	1.0241	1.0241
C2	1.4959		1.5529	2.1995	2.1865	2.1865	1.0947	1.0947	2.0882	2.0882
C3	2.5691	1.5529		1.0957	1.0960	1.0960	2.1807	2.1807	2.8017	2.8017
H4	3.5068	2.1995	1.0957		1.7791	1.7791	2.5269	2.5269	3.7947	3.7947
H5	2.8345	2.1865	1.0960	1.7791		1.7784	3.0862	2.5268	2.6543	3.1634
H6	2.8345	2.1865	1.0960	1.7791	1.7784		2.5268	3.0862	3.1634	2.6543
H7	2.1017	1.0947	2.1807	2.5269	3.0862	2.5268		1.7655	2.9626	2.4160
H8	2.1017	1.0947	2.1807	2.5269	2.5268	3.0862	1.7655		2.4160	2.9626
H9	1.0241	2.0882	2.8017	3.7947	2.6543	3.1634	2.9626	2.4160		1.6653
H10	1.0241	2.0882	2.8017	3.7947	3.1634	2.6543	2.4160	2.9626	1.6653

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	114.837		N1	C2	H7	107.429
N1	C2	H8	107.429		C2	N1	H9	110.518
C2	N1	H10	110.518		C2	C3	H4	111.115
C2	C3	H5	110.073		C2	C3	H6	110.073
C3	C2	H7	109.693		C3	C2	H8	109.693
H4	C3	H5	108.531		H4	C3	H6	108.531
H5	C3	H6	108.452		H7	C2	H8	107.486
H9	N1	H10	108.782

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-133.794812
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 MP2/3-21G*

Rotational Constants (cm^-1) from geometry optimized at MP2/3-21G*

A	B	C
1.03704	0.28431	0.25379

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability