All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-134.731777
Energy at 298.15K	-134.740037
HF Energy	-134.261331
Nuclear repulsion energy	82.493791

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/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'	3494	3328	1.24
2	A'	3170	3019	33.86
3	A'	3088	2941	36.61
4	A'	3069	2923	21.72
5	A'	1658	1580	16.05
6	A'	1505	1433	1.52
7	A'	1486	1415	0.08
8	A'	1409	1343	12.65
9	A'	1379	1313	13.60
10	A'	1180	1124	8.23
11	A'	1106	1053	30.86
12	A'	936	892	120.00
13	A'	901	859	21.28
14	A'	404	384	5.97
15	A"	3587	3417	0.03
16	A"	3171	3020	48.37
17	A"	3138	2989	9.05
18	A"	1493	1422	7.80
19	A"	1404	1337	0.03
20	A"	1279	1218	0.20
21	A"	1016	968	1.58
22	A"	784	746	0.66
23	A"	331	315	38.40
24	A"	273	260	8.81

Unscaled Zero Point Vibrational Energy (zpe) 20629.1 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 19649.2 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/cc-pVDZ

A	B	C
1.05150	0.29244	0.26058

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.312	-0.076	0.000
C2	0.000	0.579	0.000
C3	1.208	-0.363	0.000
H4	2.160	0.195	0.000
H5	1.195	-1.014	0.892
H6	1.195	-1.014	-0.892
H7	0.046	1.241	-0.883
H8	0.046	1.241	0.883
H9	-1.351	-0.706	0.808
H10	-1.351	-0.706	-0.808

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4670	2.5363	3.4833	2.8218	2.8218	2.0883	2.0883	1.0247	1.0247
C2	1.4670		1.5316	2.1943	2.1821	2.1821	1.1045	1.1045	2.0317	2.0317
C3	2.5363	1.5316		1.1039	1.1044	1.1044	2.1682	2.1682	2.7047	2.7047
H4	3.4833	2.1943	1.1039		1.7854	1.7854	2.5187	2.5187	3.7136	3.7136
H5	2.8218	2.1821	1.1044	1.7854		1.7844	3.0911	2.5306	2.5659	3.0767
H6	2.8218	2.1821	1.1044	1.7854	1.7844		2.5306	3.0911	3.0767	2.5659
H7	2.0883	1.1045	2.1682	2.5187	3.0911	2.5306		1.7660	2.9326	2.3973
H8	2.0883	1.1045	2.1682	2.5187	2.5306	3.0911	1.7660		2.3973	2.9326
H9	1.0247	2.0317	2.7047	3.7136	2.5659	3.0767	2.9326	2.3973		1.6155
H10	1.0247	2.0317	2.7047	3.7136	3.0767	2.5659	2.3973	2.9326	1.6155

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.504		N1	C2	H7	107.773
N1	C2	H8	107.773		C2	N1	H9	107.935
C2	N1	H10	107.935		C2	C3	H4	111.705
C2	C3	H5	110.702		C2	C3	H6	110.702
C3	C2	H7	109.607		C3	C2	H8	109.607
H4	C3	H5	107.904		H4	C3	H6	107.904
H5	C3	H6	107.774		H7	C2	H8	106.155
H9	N1	H10	104.050

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-134.731218
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/cc-pVDZ

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

A	B	C
1.05150	0.29244	0.26058

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability