All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-134.524698
Energy at 298.15K	-134.532847
HF Energy	-134.189631
Nuclear repulsion energy	81.660239

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'	3485	3359	1.42
2	A'	3072	2961	50.39
3	A'	3017	2907	32.29
4	A'	2996	2887	26.04
5	A'	1741	1678	25.22
6	A'	1553	1496	2.92
7	A'	1539	1483	0.05
8	A'	1461	1408	3.06
9	A'	1420	1368	9.30
10	A'	1168	1126	14.21
11	A'	1068	1029	15.17
12	A'	899	867	18.62
13	A'	755	728	276.53
14	A'	405	391	10.47
15	A"	3595	3464	0.32
16	A"	3077	2965	74.94
17	A"	3049	2938	2.18
18	A"	1546	1490	5.88
19	A"	1405	1353	0.05
20	A"	1311	1263	0.02
21	A"	1024	986	0.54
22	A"	788	760	0.84
23	A"	298	287	51.59
24	A"	262	253	13.68

Unscaled Zero Point Vibrational Energy (zpe) 20467.1 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 19722.1 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
1.04652	0.28215	0.25295

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	-1.315	-0.108	0.000
C2	0.000	0.580	0.000
C3	1.241	-0.351	0.000
H4	2.179	0.232	0.000
H5	1.239	-1.000	0.894
H6	1.239	-1.000	-0.894
H7	0.027	1.239	-0.885
H8	0.027	1.239	0.885
H9	-1.479	-0.664	0.839
H10	-1.479	-0.664	-0.839

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4841	2.5674	3.5100	2.8485	2.8485	2.0973	2.0973	1.0196	1.0196
C2	1.4841		1.5520	2.2065	2.1979	2.1979	1.1033	1.1033	2.1073	2.1073
C3	2.5674	1.5520		1.1040	1.1043	1.1043	2.1875	2.1875	2.8639	2.8639
H4	3.5100	2.2065	1.1040		1.7886	1.7886	2.5350	2.5350	3.8584	3.8584
H5	2.8485	2.1979	1.1043	1.7886		1.7876	3.1054	2.5456	2.7393	3.2407
H6	2.8485	2.1979	1.1043	1.7886	1.7876		2.5456	3.1054	3.2407	2.7393
H7	2.0973	1.1033	2.1875	2.5350	3.1054	2.5456		1.7696	2.9769	2.4277
H8	2.0973	1.1033	2.1875	2.5350	2.5456	3.1054	1.7696		2.4277	2.9769
H9	1.0196	2.1073	2.8639	3.8584	2.7393	3.2407	2.9769	2.4277		1.6774
H10	1.0196	2.1073	2.8639	3.8584	3.2407	2.7393	2.4277	2.9769	1.6774

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.459		N1	C2	H7	107.391
N1	C2	H8	107.391		C2	N1	H9	113.326
C2	N1	H10	113.326		C2	C3	H4	111.229
C2	C3	H5	110.539		C2	C3	H6	110.539
C3	C2	H7	109.787		C3	C2	H8	109.787
H4	C3	H5	108.179		H4	C3	H6	108.179
H5	C3	H6	108.069		H7	C2	H8	106.634
H9	N1	H10	110.695

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-134.524169
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
1.04652	0.28215	0.25295

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