All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-134.715640
Energy at 298.15K	-134.723884
HF Energy	-134.246290
Nuclear repulsion energy	82.550508

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/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'	3465	3300	2.06
2	A'	3131	2982	41.60
3	A'	3070	2923	33.14
4	A'	3052	2906	22.00
5	A'	1728	1646	24.15
6	A'	1557	1482	2.07
7	A'	1540	1466	0.09
8	A'	1462	1393	8.13
9	A'	1420	1352	13.32
10	A'	1196	1139	13.96
11	A'	1108	1055	27.58
12	A'	951	906	138.94
13	A'	904	861	35.29
14	A'	411	392	6.83
15	A"	3552	3383	1.03
16	A"	3132	2983	63.89
17	A"	3105	2957	4.24
18	A"	1545	1472	6.73
19	A"	1424	1356	0.01
20	A"	1311	1249	0.05
21	A"	1032	983	1.57
22	A"	794	757	0.60
23	A"	318	303	48.40
24	A"	268	255	11.40

Unscaled Zero Point Vibrational Energy (zpe) 20738.1 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 19748.9 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/6-31G*

A	B	C
1.05761	0.29153	0.26014

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.310	-0.090	0.000
C2	0.000	0.575	0.000
C3	1.215	-0.352	0.000
H4	2.158	0.212	0.000
H5	1.213	-1.000	0.887
H6	1.213	-1.000	-0.887
H7	0.032	1.234	-0.878
H8	0.032	1.234	0.878
H9	-1.383	-0.694	0.817
H10	-1.383	-0.694	-0.817

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4691	2.5386	3.4818	2.8254	2.8254	2.0797	2.0797	1.0190	1.0190
C2	1.4691		1.5281	2.1887	2.1770	2.1770	1.0981	1.0981	2.0470	2.0470
C3	2.5386	1.5281		1.0996	1.0986	1.0986	2.1643	2.1643	2.7448	2.7448
H4	3.4818	2.1887	1.0996		1.7752	1.7752	2.5167	2.5167	3.7459	3.7459
H5	2.8254	2.1770	1.0986	1.7752		1.7740	3.0822	2.5271	2.6151	3.1207
H6	2.8254	2.1770	1.0986	1.7752	1.7740		2.5271	3.0822	3.1207	2.6151
H7	2.0797	1.0981	2.1643	2.5167	3.0822	2.5271		1.7552	2.9314	2.3924
H8	2.0797	1.0981	2.1643	2.5167	2.5271	3.0822	1.7552		2.3924	2.9314
H9	1.0190	2.0470	2.7448	3.7459	2.6151	3.1207	2.9314	2.3924		1.6349
H10	1.0190	2.0470	2.7448	3.7459	3.1207	2.6151	2.3924	2.9314	1.6349

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.765		N1	C2	H7	107.332
N1	C2	H8	107.332		C2	N1	H9	109.384
C2	N1	H10	109.384		C2	C3	H4	111.764
C2	C3	H5	110.893		C2	C3	H6	110.893
C3	C2	H7	109.917		C3	C2	H8	109.917
H4	C3	H5	107.719		H4	C3	H6	107.719
H5	C3	H6	107.678		H7	C2	H8	106.106
H9	N1	H10	106.680

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-134.715309
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/6-31G*

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

A	B	C
1.05761	0.29153	0.26014

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability