All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-134.497118
Energy at 298.15K	-134.505178
HF Energy	-134.210693
Nuclear repulsion energy	81.140184

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/SDD

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'	3510	3389	0.77
2	A'	3112	3004	61.08
3	A'	3054	2948	41.76
4	A'	3009	2904	30.11
5	A'	1715	1655	30.92
6	A'	1538	1485	5.51
7	A'	1523	1470	0.44
8	A'	1449	1398	6.65
9	A'	1407	1358	9.73
10	A'	1155	1115	19.50
11	A'	1059	1023	21.31
12	A'	886	855	14.56
13	A'	723	697	274.91
14	A'	395	382	11.18
15	A"	3637	3511	0.26
16	A"	3129	3021	87.99
17	A"	3103	2996	1.37
18	A"	1534	1480	8.08
19	A"	1388	1339	0.44
20	A"	1292	1248	0.15
21	A"	1008	973	0.80
22	A"	789	762	2.09
23	A"	279	269	28.66
24	A"	246	237	39.33

Unscaled Zero Point Vibrational Energy (zpe) 20469.5 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 19759.2 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/SDD

A	B	C
1.03437	0.27772	0.24900

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.324	-0.116	0.000
C2	0.000	0.587	0.000
C3	1.254	-0.350	0.000
H4	2.190	0.239	0.000
H5	1.251	-0.998	0.896
H6	1.251	-0.998	-0.896
H7	0.021	1.241	-0.889
H8	0.021	1.241	0.889
H9	-1.495	-0.668	0.844
H10	-1.495	-0.668	-0.844

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4988	2.5886	3.5322	2.8662	2.8662	2.1070	2.1070	1.0231	1.0231
C2	1.4988		1.5655	2.2178	2.2095	2.2095	1.1042	1.1042	2.1266	2.1266
C3	2.5886	1.5655		1.1064	1.1059	1.1059	2.2012	2.2012	2.8930	2.8930
H4	3.5322	2.2178	1.1064		1.7931	1.7931	2.5502	2.5502	3.8880	3.8880
H5	2.8662	2.2095	1.1059	1.7931		1.7927	3.1174	2.5554	2.7666	3.2680
H6	2.8662	2.2095	1.1059	1.7931	1.7927		2.5554	3.1174	3.2680	2.7666
H7	2.1070	1.1042	2.2012	2.5502	3.1174	2.5554		1.7784	2.9911	2.4382
H8	2.1070	1.1042	2.2012	2.5502	2.5554	3.1174	1.7784		2.4382	2.9911
H9	1.0231	2.1266	2.8930	3.8880	2.7666	3.2680	2.9911	2.4382		1.6877
H10	1.0231	2.1266	2.8930	3.8880	3.2680	2.7666	2.4382	2.9911	1.6877

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.273		N1	C2	H7	107.108
N1	C2	H8	107.108		C2	N1	H9	113.627
C2	N1	H10	113.627		C2	C3	H4	111.041
C2	C3	H5	110.420		C2	C3	H6	110.420
C3	C2	H7	109.872		C3	C2	H8	109.872
H4	C3	H5	108.289		H4	C3	H6	108.289
H5	C3	H6	108.295		H7	C2	H8	107.273
H9	N1	H10	111.136

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-134.497103
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/SDD

Rotational Constants (cm^-1) from geometry optimized at MP2/SDD

A	B	C
1.03437	0.27772	0.24900

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability