All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-134.749572
Energy at 298.15K	-134.757849
HF Energy	-134.262279
Nuclear repulsion energy	83.038133

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/6-31G**

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'	3566	3332	0.51
2	A'	3219	3008	34.05
3	A'	3139	2933	35.20
4	A'	3120	2915	17.42
5	A'	1704	1592	22.00
6	A'	1567	1464	1.33
7	A'	1549	1448	0.00
8	A'	1465	1369	7.01
9	A'	1425	1332	14.54
10	A'	1197	1118	10.42
11	A'	1117	1044	24.48
12	A'	937	876	85.61
13	A'	903	844	93.24
14	A'	412	385	6.99
15	A"	3669	3428	0.00
16	A"	3222	3010	50.49
17	A"	3190	2981	8.37
18	A"	1559	1457	5.99
19	A"	1429	1335	0.00
20	A"	1317	1231	0.07
21	A"	1034	966	1.55
22	A"	798	746	0.52
23	A"	325	303	42.94
24	A"	278	259	14.03

Unscaled Zero Point Vibrational Energy (zpe) 21069.4 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 19687.3 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/6-31G**

A	B	C
1.07098	0.29454	0.26281

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.304	-0.086	0.000
C2	0.000	0.575	0.000
C3	1.208	-0.354	0.000
H4	2.143	0.204	0.000
H5	1.199	-0.995	0.881
H6	1.199	-0.995	-0.881
H7	0.038	1.227	-0.873
H8	0.038	1.227	0.873
H9	-1.367	-0.696	0.808
H10	-1.367	-0.696	-0.808

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4621	2.5259	3.4588	2.8048	2.8048	2.0704	2.0704	1.0141	1.0141
C2	1.4621		1.5240	2.1744	2.1633	2.1633	1.0901	1.0901	2.0337	2.0337
C3	2.5259	1.5240		1.0893	1.0894	1.0894	2.1522	2.1522	2.7196	2.7196
H4	3.4588	2.1744	1.0893		1.7624	1.7624	2.4976	2.4976	3.7119	3.7119
H5	2.8048	2.1633	1.0894	1.7624		1.7617	3.0599	2.5075	2.5840	3.0862
H6	2.8048	2.1633	1.0894	1.7624	1.7617		2.5075	3.0599	3.0862	2.5840
H7	2.0704	1.0901	2.1522	2.4976	3.0599	2.5075		1.7457	2.9146	2.3819
H8	2.0704	1.0901	2.1522	2.4976	2.5075	3.0599	1.7457		2.3819	2.9146
H9	1.0141	2.0337	2.7196	3.7119	2.5840	3.0862	2.9146	2.3819		1.6161
H10	1.0141	2.0337	2.7196	3.7119	3.0862	2.5840	2.3819	2.9146	1.6161

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.517		N1	C2	H7	107.539
N1	C2	H8	107.539		C2	N1	H9	109.088
C2	N1	H10	109.088		C2	C3	H4	111.538
C2	C3	H5	110.641		C2	C3	H6	110.641
C3	C2	H7	109.716		C3	C2	H8	109.716
H4	C3	H5	107.985		H4	C3	H6	107.985
H5	C3	H6	107.917		H7	C2	H8	106.402
H9	N1	H10	105.659

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-134.749232
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/6-31G**

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G**

A	B	C
1.07098	0.29454	0.26281

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability