All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-134.489812
Energy at 298.15K	-134.497990
Nuclear repulsion energy	82.101652

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/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'	3589	3366	0.27
2	A'	3144	2948	51.80
3	A'	3089	2897	30.22
4	A'	3067	2876	29.69
5	A'	1774	1663	28.72
6	A'	1585	1487	3.33
7	A'	1571	1474	0.09
8	A'	1495	1402	3.90
9	A'	1453	1363	10.06
10	A'	1194	1119	15.76
11	A'	1098	1029	20.41
12	A'	920	863	9.54
13	A'	741	695	308.38
14	A'	415	389	11.83
15	A"	3699	3469	0.07
16	A"	3149	2953	77.58
17	A"	3120	2926	1.99
18	A"	1578	1479	6.25
19	A"	1433	1344	0.15
20	A"	1337	1254	0.09
21	A"	1042	977	0.33
22	A"	806	755	1.10
23	A"	295	277	45.30
24	A"	262	246	18.96

Unscaled Zero Point Vibrational Energy (zpe) 20926.2 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 19624.6 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/6-31G

A	B	C
1.05894	0.28490	0.25552

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

Geometric Data calculated at CISD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.305	-0.109	0.000
C2	0.000	0.577	0.000
C3	1.236	-0.351	0.000
H4	2.168	0.229	0.000
H5	1.234	-0.996	0.889
H6	1.234	-0.996	-0.889
H7	0.029	1.232	-0.879
H8	0.029	1.232	0.879
H9	-1.489	-0.649	0.836
H10	-1.489	-0.649	-0.836

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4740	2.5522	3.4892	2.8326	2.8326	2.0857	2.0857	1.0122	1.0122
C2	1.4740		1.5455	2.1958	2.1880	2.1880	1.0970	1.0970	2.1018	2.1018
C3	2.5522	1.5455		1.0978	1.0980	1.0980	2.1765	2.1765	2.8655	2.8655
H4	3.4892	2.1958	1.0978		1.7782	1.7782	2.5212	2.5212	3.8524	3.8524
H5	2.8326	2.1880	1.0980	1.7782		1.7770	3.0893	2.5337	2.7456	3.2419
H6	2.8326	2.1880	1.0980	1.7782	1.7770		2.5337	3.0893	3.2419	2.7456
H7	2.0857	1.0970	2.1765	2.5212	3.0893	2.5337		1.7583	2.9637	2.4172
H8	2.0857	1.0970	2.1765	2.5212	2.5337	3.0893	1.7583		2.4172	2.9637
H9	1.0122	2.1018	2.8655	3.8524	2.7456	3.2419	2.9637	2.4172		1.6722
H10	1.0122	2.1018	2.8655	3.8524	3.2419	2.7456	2.4172	2.9637	1.6722

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.379		N1	C2	H7	107.528
N1	C2	H8	107.528		C2	N1	H9	114.142
C2	N1	H10	114.142		C2	C3	H4	111.216
C2	C3	H5	110.585		C2	C3	H6	110.585
C3	C2	H7	109.741		C3	C2	H8	109.741
H4	C3	H5	108.155		H4	C3	H6	108.155
H5	C3	H6	108.033		H7	C2	H8	106.535
H9	N1	H10	111.397

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-134.489406
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/6-31G

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

A	B	C
1.05894	0.28490	0.25552

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

Geometric Data calculated at CISD/6-31G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability