All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-134.739592
Energy at 298.15K	-134.747856
HF Energy	-134.261478
Nuclear repulsion energy	82.565102

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 MP2=FULL/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'	3499	3325	1.17
2	A'	3177	3019	33.36
3	A'	3093	2940	36.46
4	A'	3075	2922	21.60
5	A'	1661	1578	16.18
6	A'	1507	1432	1.59
7	A'	1488	1414	0.07
8	A'	1412	1342	12.96
9	A'	1381	1312	13.32
10	A'	1182	1123	8.09
11	A'	1108	1053	30.83
12	A'	936	890	119.90
13	A'	903	858	22.46
14	A'	404	384	5.98
15	A"	3593	3414	0.02
16	A"	3177	3020	47.47
17	A"	3145	2989	9.29
18	A"	1495	1421	7.90
19	A"	1405	1336	0.02
20	A"	1280	1217	0.20
21	A"	1018	967	1.59
22	A"	785	746	0.69
23	A"	331	315	38.36
24	A"	273	260	8.93

Unscaled Zero Point Vibrational Energy (zpe) 20663.1 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 19638.2 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 MP2=FULL/cc-pVDZ

A	B	C
1.05344	0.29293	0.26101

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.311	-0.076	0.000
C2	0.000	0.579	0.000
C3	1.207	-0.363	0.000
H4	2.159	0.194	0.000
H5	1.194	-1.013	0.891
H6	1.194	-1.013	-0.891
H7	0.046	1.240	-0.882
H8	0.046	1.240	0.882
H9	-1.351	-0.705	0.807
H10	-1.351	-0.705	-0.807

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4657	2.5341	3.4803	2.8194	2.8194	2.0865	2.0865	1.0238	1.0238
C2	1.4657		1.5302	2.1924	2.1802	2.1802	1.1035	1.1035	2.0304	2.0304
C3	2.5341	1.5302		1.1028	1.1033	1.1033	2.1663	2.1663	2.7033	2.7033
H4	3.4803	2.1924	1.1028		1.7836	1.7836	2.5166	2.5166	3.7113	3.7113
H5	2.8194	2.1802	1.1033	1.7836		1.7826	3.0884	2.5285	2.5648	3.0751
H6	2.8194	2.1802	1.1033	1.7836	1.7826		2.5285	3.0884	3.0751	2.5648
H7	2.0865	1.1035	2.1663	2.5166	3.0884	2.5285		1.7641	2.9304	2.3957
H8	2.0865	1.1035	2.1663	2.5166	2.5285	3.0884	1.7641		2.3957	2.9304
H9	1.0238	2.0304	2.7033	3.7113	2.5648	3.0751	2.9304	2.3957		1.6146
H10	1.0238	2.0304	2.7033	3.7113	3.0751	2.5648	2.3957	2.9304	1.6146

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.507		N1	C2	H7	107.780
N1	C2	H8	107.780		C2	N1	H9	107.979
C2	N1	H10	107.979		C2	C3	H4	111.717
C2	C3	H5	110.710		C2	C3	H6	110.710
C3	C2	H7	109.609		C3	C2	H8	109.609
H4	C3	H5	107.894		H4	C3	H6	107.894
H5	C3	H6	107.765		H7	C2	H8	106.128
H9	N1	H10	104.088

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-134.739040
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 MP2=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVDZ

A	B	C
1.05344	0.29293	0.26101

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability