All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-133.800745
Energy at 298.15K	-133.808955
HF Energy	-133.502631
Nuclear repulsion energy	81.777321

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=FULL/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'	3420	3242	2.51
2	A'	3154	2990	33.76
3	A'	3101	2939	27.24
4	A'	3077	2917	14.83
5	A'	1761	1669	16.98
6	A'	1603	1520	2.58
7	A'	1586	1503	0.53
8	A'	1485	1408	4.13
9	A'	1430	1356	6.48
10	A'	1186	1125	13.84
11	A'	1038	984	1.25
12	A'	910	863	73.89
13	A'	798	757	171.95
14	A'	398	378	7.22
15	A"	3521	3338	1.65
16	A"	3161	2997	54.14
17	A"	3136	2973	0.09
18	A"	1601	1518	6.95
19	A"	1434	1359	0.20
20	A"	1336	1267	0.01
21	A"	1047	993	1.71
22	A"	802	760	1.14
23	A"	321	305	55.22
24	A"	268	254	10.33

Unscaled Zero Point Vibrational Energy (zpe) 20787.3 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 19706.3 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 MP2=FULL/3-21G*

A	B	C
1.03736	0.28442	0.25388

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.321	-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	1.221	-0.990	0.889
H6	1.221	-0.990	-0.889
H7	0.028	1.237	-0.883
H8	0.028	1.237	0.883
H9	-1.416	-0.698	0.833
H10	-1.416	-0.698	-0.833

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4955	2.5685	3.5061	2.8339	2.8339	2.1013	2.1013	1.0240	1.0240
C2	1.4955		1.5526	2.1992	2.1862	2.1862	1.0946	1.0946	2.0881	2.0881
C3	2.5685	1.5526		1.0955	1.0959	1.0959	2.1804	2.1804	2.8017	2.8017
H4	3.5061	2.1992	1.0955		1.7788	1.7788	2.5266	2.5266	3.7945	3.7945
H5	2.8339	2.1862	1.0959	1.7788		1.7782	3.0857	2.5264	2.6544	3.1634
H6	2.8339	2.1862	1.0959	1.7788	1.7782		2.5264	3.0857	3.1634	2.6544
H7	2.1013	1.0946	2.1804	2.5266	3.0857	2.5264		1.7652	2.9624	2.4158
H8	2.1013	1.0946	2.1804	2.5266	2.5264	3.0857	1.7652		2.4158	2.9624
H9	1.0240	2.0881	2.8017	3.7945	2.6544	3.1634	2.9624	2.4158		1.6653
H10	1.0240	2.0881	2.8017	3.7945	3.1634	2.6544	2.4158	2.9624	1.6653

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	114.832		N1	C2	H7	107.436
N1	C2	H8	107.436		C2	N1	H9	110.547
C2	N1	H10	110.547		C2	C3	H4	111.122
C2	C3	H5	110.074		C2	C3	H6	110.074
C3	C2	H7	109.692		C3	C2	H8	109.692
H4	C3	H5	108.528		H4	C3	H6	108.528
H5	C3	H6	108.449		H7	C2	H8	107.478
H9	N1	H10	108.811

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-133.799883
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=FULL/3-21G*

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

A	B	C
1.03736	0.28442	0.25388

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability