All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-134.775809
Energy at 298.15K	-134.784057
HF Energy	-134.261018
Nuclear repulsion energy	82.322181

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/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'	3475	3334	2.63
2	A'	3129	3002	42.50
3	A'	3060	2936	35.25
4	A'	3042	2919	27.71
5	A'	1671	1603	15.23
6	A'	1506	1445	0.94
7	A'	1487	1427	0.15
8	A'	1420	1362	11.57
9	A'	1386	1330	15.40
10	A'	1180	1132	9.80
11	A'	1101	1057	32.05
12	A'	946	907	115.83
13	A'	899	863	14.13
14	A'	404	388	5.88
15	A"	3556	3411	1.00
16	A"	3129	3002	61.92
17	A"	3099	2973	7.64
18	A"	1493	1432	6.51
19	A"	1406	1349	0.02
20	A"	1281	1229	0.26
21	A"	1018	976	1.56
22	A"	782	750	0.32
23	A"	325	312	37.71
24	A"	266	255	8.44

Unscaled Zero Point Vibrational Energy (zpe) 20529.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 19696.1 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/cc-pVDZ

A	B	C
1.04685	0.29117	0.25943

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.315	-0.076	0.000
C2	0.000	0.580	0.000
C3	1.210	-0.364	0.000
H4	2.164	0.197	0.000
H5	1.199	-1.017	0.894
H6	1.199	-1.017	-0.894
H7	0.046	1.243	-0.885
H8	0.046	1.243	0.885
H9	-1.354	-0.706	0.809
H10	-1.354	-0.706	-0.809

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4700	2.5416	3.4895	2.8291	2.8291	2.0923	2.0923	1.0257	1.0257
C2	1.4700		1.5353	2.1974	2.1881	2.1881	1.1068	1.1068	2.0354	2.0354
C3	2.5416	1.5353		1.1064	1.1070	1.1070	2.1733	2.1733	2.7105	2.7105
H4	3.4895	2.1974	1.1064		1.7897	1.7897	2.5225	2.5225	3.7209	3.7209
H5	2.8291	2.1881	1.1070	1.7897		1.7889	3.0989	2.5370	2.5733	3.0847
H6	2.8291	2.1881	1.1070	1.7897	1.7889		2.5370	3.0989	3.0847	2.5733
H7	2.0923	1.1068	2.1733	2.5225	3.0989	2.5370		1.7703	2.9377	2.4014
H8	2.0923	1.1068	2.1733	2.5225	2.5370	3.0989	1.7703		2.4014	2.9377
H9	1.0257	2.0354	2.7105	3.7209	2.5733	3.0847	2.9377	2.4014		1.6174
H10	1.0257	2.0354	2.7105	3.7209	3.0847	2.5733	2.4014	2.9377	1.6174

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.480		N1	C2	H7	107.749
N1	C2	H8	107.749		C2	N1	H9	107.967
C2	N1	H10	107.967		C2	C3	H4	111.545
C2	C3	H5	110.763		C2	C3	H6	110.763
C3	C2	H7	109.619		C3	C2	H8	109.619
H4	C3	H5	107.915		H4	C3	H6	107.915
H5	C3	H6	107.793		H7	C2	H8	106.207
H9	N1	H10	104.086

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-134.775281
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/cc-pVDZ

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

A	B	C
1.04685	0.29117	0.25943

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability