All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-133.833005
Energy at 298.15K	-133.841185
HF Energy	-133.501721
Nuclear repulsion energy	81.489935

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 QCISD/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'	3356	3253	5.53
2	A'	3086	2991	37.61
3	A'	3039	2945	25.69
4	A'	3016	2923	17.30
5	A'	1748	1694	15.86
6	A'	1578	1529	2.55
7	A'	1562	1514	0.46
8	A'	1466	1421	3.89
9	A'	1411	1367	5.86
10	A'	1174	1138	14.86
11	A'	1021	990	0.29
12	A'	904	876	96.01
13	A'	800	775	134.82
14	A'	393	381	7.06
15	A"	3447	3341	5.05
16	A"	3092	2996	56.87
17	A"	3066	2971	0.01
18	A"	1576	1527	6.70
19	A"	1419	1375	0.29
20	A"	1318	1278	0.03
21	A"	1036	1004	1.85
22	A"	791	767	0.87
23	A"	316	306	56.58
24	A"	260	252	8.58

Unscaled Zero Point Vibrational Energy (zpe) 20435.4 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 19806.0 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 QCISD/3-21G

A	B	C
1.02822	0.28278	0.25224

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

Geometric Data calculated at QCISD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.327	-0.108	0.000
C2	0.000	0.593	0.000
C3	1.239	-0.352	0.000
H4	2.176	0.224	0.000
H5	1.224	-0.995	0.893
H6	1.224	-0.995	-0.893
H7	0.029	1.243	-0.886
H8	0.029	1.243	0.886
H9	-1.412	-0.704	0.833
H10	-1.412	-0.704	-0.833

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.5010	2.5772	3.5184	2.8441	2.8441	2.1092	2.1092	1.0279	1.0279
C2	1.5010		1.5584	2.2069	2.1951	2.1951	1.0991	1.0991	2.0911	2.0911
C3	2.5772	1.5584		1.0999	1.1005	1.1005	2.1893	2.1893	2.8013	2.8013
H4	3.5184	2.2069	1.0999		1.7862	1.7862	2.5363	2.5363	3.7988	3.7988
H5	2.8441	2.1951	1.1005	1.7862		1.7856	3.0987	2.5371	2.6528	3.1643
H6	2.8441	2.1951	1.1005	1.7862	1.7856		2.5371	3.0987	3.1643	2.6528
H7	2.1092	1.0991	2.1893	2.5363	3.0987	2.5371		1.7725	2.9705	2.4228
H8	2.1092	1.0991	2.1893	2.5363	2.5371	3.0987	1.7725		2.4228	2.9705
H9	1.0279	2.0911	2.8013	3.7988	2.6528	3.1643	2.9705	2.4228		1.6666
H10	1.0279	2.0911	2.8013	3.7988	3.1643	2.6528	2.4228	2.9705	1.6666

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	114.777		N1	C2	H7	107.419
N1	C2	H8	107.419		C2	N1	H9	110.152
C2	N1	H10	110.152		C2	C3	H4	111.067
C2	C3	H5	110.100		C2	C3	H6	110.100
C3	C2	H7	109.734		C3	C2	H8	109.734
H4	C3	H5	108.533		H4	C3	H6	108.533
H5	C3	H6	108.441		H7	C2	H8	107.483
H9	N1	H10	108.328

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-133.832202
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 QCISD/3-21G

Rotational Constants (cm^-1) from geometry optimized at QCISD/3-21G

A	B	C
1.02822	0.28278	0.25224

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

Geometric Data calculated at QCISD/3-21G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability