All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at CISD/cc-pVDZ

	hartrees
Energy at 0K	-134.712896
Energy at 298.15K	-134.721195
Nuclear repulsion energy	82.750558

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 CISD/cc-pVDZ

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'	3585	3304	0.83
2	A'	3201	2951	43.35
3	A'	3134	2889	35.11
4	A'	3113	2870	28.84
5	A'	1711	1577	17.80
6	A'	1542	1422	1.14
7	A'	1523	1404	0.20
8	A'	1458	1344	14.37
9	A'	1422	1311	14.59
10	A'	1204	1110	9.15
11	A'	1130	1042	37.28
12	A'	955	880	122.89
13	A'	924	851	18.51
14	A'	414	382	5.94
15	A"	3664	3377	0.04
16	A"	3201	2950	65.59
17	A"	3171	2923	6.26
18	A"	1527	1408	6.82
19	A"	1439	1326	0.00
20	A"	1312	1209	0.16
21	A"	1040	958	1.50
22	A"	800	738	0.44
23	A"	328	302	37.89
24	A"	270	249	10.10

Unscaled Zero Point Vibrational Energy (zpe) 21032.5 cm^-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 19387.8 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 CISD/cc-pVDZ

A	B	C
1.05911	0.29376	0.26184

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

Geometric Data calculated at CISD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.307	-0.077	0.000
C2	0.000	0.577	0.000
C3	1.206	-0.363	0.000
H4	2.152	0.196	0.000
H5	1.196	-1.012	0.889
H6	1.196	-1.012	-0.889
H7	0.047	1.237	-0.879
H8	0.047	1.237	0.879
H9	-1.362	-0.695	0.806
H10	-1.362	-0.695	-0.806

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4611	2.5286	3.4699	2.8160	2.8160	2.0807	2.0807	1.0176	1.0176
C2	1.4611		1.5291	2.1860	2.1786	2.1786	1.1001	1.1001	2.0310	2.0310
C3	2.5286	1.5291		1.0996	1.1004	1.1004	2.1624	2.1624	2.7119	2.7119
H4	3.4699	2.1860	1.0996		1.7785	1.7785	2.5080	2.5080	3.7146	3.7146
H5	2.8160	2.1786	1.1004	1.7785		1.7779	3.0828	2.5253	2.5795	3.0854
H6	2.8160	2.1786	1.1004	1.7785	1.7779		2.5253	3.0828	3.0854	2.5795
H7	2.0807	1.1001	2.1624	2.5080	3.0828	2.5253		1.7584	2.9254	2.3924
H8	2.0807	1.1001	2.1624	2.5080	2.5253	3.0828	1.7584		2.3924	2.9254
H9	1.0176	2.0310	2.7119	3.7146	2.5795	3.0854	2.9254	2.3924		1.6120
H10	1.0176	2.0310	2.7119	3.7146	3.0854	2.5795	2.3924	2.9254	1.6120

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.467		N1	C2	H7	107.833
N1	C2	H8	107.833		C2	N1	H9	108.722
C2	N1	H10	108.722		C2	C3	H4	111.479
C2	C3	H5	110.843		C2	C3	H6	110.843
C3	C2	H7	109.585		C3	C2	H8	109.585
H4	C3	H5	107.881		H4	C3	H6	107.881
H5	C3	H6	107.763		H7	C2	H8	106.115
H9	N1	H10	104.754

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/cc-pVDZ

	hartrees
Energy at 0K	-134.712528
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 CISD/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CISD/cc-pVDZ

A	B	C
1.05911	0.29376	0.26184

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

Geometric Data calculated at CISD/cc-pVDZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability