All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-134.675531
Energy at 298.15K	-134.683795
HF Energy	-134.246738
Nuclear repulsion energy	82.763520

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 MP2/6-31G*

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'	3504	3304	0.41
2	A'	3186	3005	33.35
3	A'	3116	2939	32.68
4	A'	3095	2918	16.69
5	A'	1727	1629	25.64
6	A'	1570	1480	2.54
7	A'	1553	1465	0.02
8	A'	1468	1384	8.17
9	A'	1424	1343	13.22
10	A'	1200	1132	12.44
11	A'	1116	1053	26.30
12	A'	945	891	126.08
13	A'	908	856	63.04
14	A'	413	389	6.90
15	A"	3605	3399	0.00
16	A"	3190	3008	52.10
17	A"	3163	2983	4.56
18	A"	1560	1471	7.41
19	A"	1429	1348	0.00
20	A"	1318	1243	0.03
21	A"	1036	977	1.48
22	A"	799	754	0.95
23	A"	321	303	47.95
24	A"	275	259	12.90

Unscaled Zero Point Vibrational Energy (zpe) 20960.5 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 19765.8 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 MP2/6-31G*

A	B	C
1.06323	0.29297	0.26146

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.307	-0.090	0.000
C2	0.000	0.573	0.000
C3	1.212	-0.351	0.000
H4	2.153	0.212	0.000
H5	1.209	-0.996	0.884
H6	1.209	-0.996	-0.884
H7	0.032	1.230	-0.875
H8	0.032	1.230	0.875
H9	-1.379	-0.692	0.817
H10	-1.379	-0.692	-0.817

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4659	2.5328	3.4734	2.8168	2.8168	2.0737	2.0737	1.0173	1.0173
C2	1.4659		1.5242	2.1832	2.1696	2.1696	1.0944	1.0944	2.0426	2.0426
C3	2.5328	1.5242		1.0963	1.0948	1.0948	2.1581	2.1581	2.7389	2.7389
H4	3.4734	2.1832	1.0963		1.7699	1.7699	2.5105	2.5105	3.7370	3.7370
H5	2.8168	2.1696	1.0948	1.7699		1.7686	3.0719	2.5181	2.6074	3.1126
H6	2.8168	2.1696	1.0948	1.7699	1.7686		2.5181	3.0719	3.1126	2.6074
H7	2.0737	1.0944	2.1581	2.5105	3.0719	2.5181		1.7505	2.9237	2.3850
H8	2.0737	1.0944	2.1581	2.5105	2.5181	3.0719	1.7505		2.3850	2.9237
H9	1.0173	2.0426	2.7389	3.7370	2.6074	3.1126	2.9237	2.3850		1.6338
H10	1.0173	2.0426	2.7389	3.7370	3.1126	2.6074	2.3850	2.9237	1.6338

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.770		N1	C2	H7	107.288
N1	C2	H8	107.288		C2	N1	H9	109.350
C2	N1	H10	109.350		C2	C3	H4	111.806
C2	C3	H5	110.803		C2	C3	H6	110.803
C3	C2	H7	109.912		C3	C2	H8	109.912
H4	C3	H5	107.760		H4	C3	H6	107.760
H5	C3	H6	107.743		H7	C2	H8	106.209
H9	N1	H10	106.835

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-134.675178
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 MP2/6-31G*

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

A	B	C
1.06323	0.29297	0.26146

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability