All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-134.488927
Energy at 298.15K	-134.497107
Nuclear repulsion energy	82.128651

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 CID/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'	3598	3365	0.22
2	A'	3150	2946	50.34
3	A'	3095	2894	30.42
4	A'	3073	2874	28.71
5	A'	1777	1662	29.38
6	A'	1587	1484	3.50
7	A'	1573	1471	0.11
8	A'	1496	1399	4.18
9	A'	1456	1362	9.78
10	A'	1196	1119	15.85
11	A'	1102	1031	20.39
12	A'	922	863	8.87
13	A'	741	693	309.69
14	A'	415	388	11.89
15	A"	3708	3468	0.11
16	A"	3155	2950	75.81
17	A"	3126	2924	2.38
18	A"	1579	1477	6.36
19	A"	1435	1342	0.16
20	A"	1339	1252	0.09
21	A"	1043	975	0.32
22	A"	806	754	1.15
23	A"	295	276	44.71
24	A"	262	245	19.62

Unscaled Zero Point Vibrational Energy (zpe) 20964.3 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 19605.9 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 CID/6-31G

A	B	C
1.05988	0.28506	0.25569

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

Geometric Data calculated at CID/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.304	-0.109	0.000
C2	0.000	0.577	0.000
C3	1.236	-0.351	0.000
H4	2.167	0.229	0.000
H5	1.234	-0.996	0.888
H6	1.234	-0.996	-0.888
H7	0.029	1.232	-0.879
H8	0.029	1.232	0.879
H9	-1.489	-0.648	0.836
H10	-1.489	-0.648	-0.836

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4731	2.5513	3.4879	2.8319	2.8319	2.0849	2.0849	1.0118	1.0118
C2	1.4731		1.5450	2.1951	2.1875	2.1875	1.0968	1.0968	2.1011	2.1011
C3	2.5513	1.5450		1.0975	1.0978	1.0978	2.1759	2.1759	2.8655	2.8655
H4	3.4879	2.1951	1.0975		1.7779	1.7779	2.5202	2.5202	3.8520	3.8520
H5	2.8319	2.1875	1.0978	1.7779		1.7767	3.0887	2.5331	2.7460	3.2421
H6	2.8319	2.1875	1.0978	1.7779	1.7767		2.5331	3.0887	3.2421	2.7460
H7	2.0849	1.0968	2.1759	2.5202	3.0887	2.5331		1.7578	2.9628	2.4165
H8	2.0849	1.0968	2.1759	2.5202	2.5331	3.0887	1.7578		2.4165	2.9628
H9	1.0118	2.1011	2.8655	3.8520	2.7460	3.2421	2.9628	2.4165		1.6720
H10	1.0118	2.1011	2.8655	3.8520	3.2421	2.7460	2.4165	2.9628	1.6720

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.395		N1	C2	H7	107.537
N1	C2	H8	107.537		C2	N1	H9	114.182
C2	N1	H10	114.182		C2	C3	H4	111.204
C2	C3	H5	110.586		C2	C3	H6	110.586
C3	C2	H7	109.736		C3	C2	H8	109.736
H4	C3	H5	108.160		H4	C3	H6	108.160
H5	C3	H6	108.034		H7	C2	H8	106.507
H9	N1	H10	111.434

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-134.488552
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 CID/6-31G

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

A	B	C
1.05988	0.28506	0.25569

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

Geometric Data calculated at CID/6-31G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability