All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-134.773522
Energy at 298.15K	-134.781785
HF Energy	-134.262190
Nuclear repulsion energy	82.863911

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 CCD/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'	3563	3340	1.31
2	A'	3193	2994	40.70
3	A'	3123	2928	35.44
4	A'	3105	2911	20.85
5	A'	1717	1609	21.61
6	A'	1568	1471	0.95
7	A'	1551	1454	0.05
8	A'	1474	1382	6.67
9	A'	1433	1344	15.16
10	A'	1198	1124	11.20
11	A'	1116	1047	25.97
12	A'	944	885	106.11
13	A'	908	851	61.16
14	A'	412	386	6.96
15	A"	3654	3426	0.52
16	A"	3194	2995	61.86
17	A"	3165	2967	6.93
18	A"	1558	1461	5.14
19	A"	1432	1343	0.00
20	A"	1320	1237	0.11
21	A"	1036	971	1.54
22	A"	797	747	0.24
23	A"	318	298	42.72
24	A"	270	253	13.52

Unscaled Zero Point Vibrational Energy (zpe) 21022.6 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 19710.8 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 CCD/6-31G**

A	B	C
1.06632	0.29320	0.26156

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

Geometric Data calculated at CCD/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.307	-0.086	0.000
C2	0.000	0.577	0.000
C3	1.210	-0.356	0.000
H4	2.146	0.205	0.000
H5	1.202	-0.999	0.883
H6	1.202	-0.999	-0.883
H7	0.039	1.230	-0.874
H8	0.039	1.230	0.874
H9	-1.371	-0.696	0.808
H10	-1.371	-0.696	-0.808

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4653	2.5318	3.4651	2.8125	2.8125	2.0751	2.0751	1.0147	1.0147
C2	1.4653		1.5283	2.1778	2.1695	2.1695	1.0919	1.0919	2.0374	2.0374
C3	2.5318	1.5283		1.0911	1.0915	1.0915	2.1570	2.1570	2.7257	2.7257
H4	3.4651	2.1778	1.0911		1.7657	1.7657	2.5008	2.5008	3.7189	3.7189
H5	2.8125	2.1695	1.0915	1.7657		1.7651	3.0670	2.5141	2.5919	3.0938
H6	2.8125	2.1695	1.0915	1.7657	1.7651		2.5141	3.0670	3.0938	2.5919
H7	2.0751	1.0919	2.1570	2.5008	3.0670	2.5141		1.7484	2.9197	2.3870
H8	2.0751	1.0919	2.1570	2.5008	2.5141	3.0670	1.7484		2.3870	2.9197
H9	1.0147	2.0374	2.7257	3.7189	2.5919	3.0938	2.9197	2.3870		1.6168
H10	1.0147	2.0374	2.7257	3.7189	3.0938	2.5919	2.3870	2.9197	1.6168

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.492		N1	C2	H7	107.583
N1	C2	H8	107.583		C2	N1	H9	109.124
C2	N1	H10	109.124		C2	C3	H4	111.399
C2	C3	H5	110.709		C2	C3	H6	110.709
C3	C2	H7	109.698		C3	C2	H8	109.698
H4	C3	H5	107.993		H4	C3	H6	107.993
H5	C3	H6	107.905		H7	C2	H8	106.379
H9	N1	H10	105.631

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-134.773284
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 CCD/6-31G**

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

A	B	C
1.06632	0.29320	0.26156

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

Geometric Data calculated at CCD/6-31G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability