All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-134.929315
Energy at 298.15K	-134.937531
HF Energy	-134.304248
Nuclear repulsion energy	83.344941

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/cc-pVTZ

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'	3539	3360	0.81
2	A'	3158	2998	33.37
3	A'	3103	2946	30.54
4	A'	3082	2926	16.63
5	A'	1665	1581	20.99
6	A'	1531	1454	2.33
7	A'	1513	1437	0.16
8	A'	1418	1346	11.67
9	A'	1391	1321	8.87
10	A'	1173	1113	8.33
11	A'	1105	1049	25.48
12	A'	914	868	26.71
13	A'	876	832	143.41
14	A'	403	382	7.01
15	A"	3630	3447	1.32
16	A"	3161	3001	42.50
17	A"	3129	2970	5.00
18	A"	1521	1444	8.05
19	A"	1407	1336	0.00
20	A"	1287	1222	0.14
21	A"	1017	965	1.10
22	A"	788	748	0.78
23	A"	303	287	21.19
24	A"	265	251	24.21

Unscaled Zero Point Vibrational Energy (zpe) 20688.3 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 19641.4 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/cc-pVTZ

A	B	C
1.07689	0.29713	0.26501

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.297	-0.094	0.000
C2	0.000	0.571	0.000
C3	1.203	-0.346	0.000
H4	2.135	0.214	0.000
H5	1.199	-0.986	0.878
H6	1.199	-0.986	-0.878
H7	0.033	1.222	-0.868
H8	0.033	1.222	0.868
H9	-1.367	-0.690	0.810
H10	-1.367	-0.690	-0.810

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4579	2.5126	3.4464	2.7925	2.7925	2.0629	2.0629	1.0084	1.0084
C2	1.4579		1.5125	2.1650	2.1527	2.1527	1.0856	1.0856	2.0290	2.0290
C3	2.5126	1.5125		1.0879	1.0865	1.0865	2.1401	2.1401	2.7164	2.7164
H4	3.4464	2.1650	1.0879		1.7574	1.7574	2.4876	2.4876	3.7069	3.7069
H5	2.7925	2.1527	1.0865	1.7574		1.7552	3.0470	2.4972	2.5840	3.0857
H6	2.7925	2.1527	1.0865	1.7574	1.7552		2.4972	3.0470	3.0857	2.5840
H7	2.0629	1.0856	2.1401	2.4876	3.0470	2.4972		1.7368	2.9042	2.3707
H8	2.0629	1.0856	2.1401	2.4876	2.4972	3.0470	1.7368		2.3707	2.9042
H9	1.0084	2.0290	2.7164	3.7069	2.5840	3.0857	2.9042	2.3707		1.6205
H10	1.0084	2.0290	2.7164	3.7069	3.0857	2.5840	2.3707	2.9042	1.6205

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.521		N1	C2	H7	107.499
N1	C2	H8	107.499		C2	N1	H9	109.354
C2	N1	H10	109.354		C2	C3	H4	111.678
C2	C3	H5	110.782		C2	C3	H6	110.782
C3	C2	H7	109.823		C3	C2	H8	109.823
H4	C3	H5	107.844		H4	C3	H6	107.844
H5	C3	H6	107.753		H7	C2	H8	106.244
H9	N1	H10	106.927

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-134.929420
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/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVTZ

A	B	C
1.07689	0.29713	0.26501

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability