All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-24.961852
Energy at 298.15K	-24.969936
HF Energy	-24.668488
Nuclear repulsion energy	49.105871

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/CEP-121G

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'	3453	3371	3.67
2	A'	3059	2985	67.50
3	A'	2999	2927	41.73
4	A'	2952	2881	35.33
5	A'	1723	1682	33.04
6	A'	1526	1489	3.79
7	A'	1503	1467	0.10
8	A'	1439	1405	5.29
9	A'	1405	1371	17.19
10	A'	1147	1120	14.17
11	A'	1063	1037	26.27
12	A'	879	858	11.16
13	A'	750	732	280.43
14	A'	391	382	10.73
15	A"	3589	3503	0.19
16	A"	3078	3004	92.83
17	A"	3049	2976	1.99
18	A"	1520	1484	7.05
19	A"	1381	1348	0.33
20	A"	1287	1256	0.00
21	A"	1001	977	0.26
22	A"	769	750	0.47
23	A"	279	272	31.17
24	A"	240	234	29.53

Unscaled Zero Point Vibrational Energy (zpe) 20241.9 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 19756.1 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/CEP-121G

A	B	C
1.03614	0.27741	0.24879

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.334	-0.087	0.000
C2	0.000	0.599	0.000
C3	1.244	-0.352	0.000
H4	2.186	0.226	0.000
H5	1.232	-0.999	0.895
H6	1.232	-0.999	-0.895
H7	0.028	1.251	-0.889
H8	0.028	1.251	0.889
H9	-1.505	-0.641	0.843
H10	-1.505	-0.641	-0.843

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.5007	2.5917	3.5342	2.8670	2.8670	2.1067	2.1067	1.0225	1.0225
C2	1.5007		1.5656	2.2175	2.2074	2.2074	1.1027	1.1027	2.1241	2.1241
C3	2.5917	1.5656		1.1051	1.1045	1.1045	2.1992	2.1992	2.8891	2.8891
H4	3.5342	2.2175	1.1051		1.7916	1.7916	2.5488	2.5488	3.8834	3.8834
H5	2.8670	2.2074	1.1045	1.7916		1.7905	3.1134	2.5514	2.7606	3.2616
H6	2.8670	2.2074	1.1045	1.7916	1.7905		2.5514	3.1134	3.2616	2.7606
H7	2.1067	1.1027	2.1992	2.5488	3.1134	2.5514		1.7781	2.9879	2.4353
H8	2.1067	1.1027	2.1992	2.5488	2.5514	3.1134	1.7781		2.4353	2.9879
H9	1.0225	2.1241	2.8891	3.8834	2.7606	3.2616	2.9879	2.4353		1.6852
H10	1.0225	2.1241	2.8891	3.8834	3.2616	2.7606	2.4353	2.9879	1.6852

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.375		N1	C2	H7	107.042
N1	C2	H8	107.042		C2	N1	H9	113.308
C2	N1	H10	113.308		C2	C3	H4	111.085
C2	C3	H5	110.331		C2	C3	H6	110.331
C3	C2	H7	109.798		C3	C2	H8	109.798
H4	C3	H5	108.357		H4	C3	H6	108.357
H5	C3	H6	108.298		H7	C2	H8	107.464
H9	N1	H10	110.986

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-24.961789
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/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-121G

A	B	C
1.03614	0.27741	0.24879

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability