All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-134.773061
Energy at 298.15K	-134.781314
HF Energy	-134.261158
Nuclear repulsion energy	82.360834

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/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'	3492	3341	2.04
2	A'	3143	3007	39.44
3	A'	3070	2937	35.40
4	A'	3052	2920	25.13
5	A'	1675	1603	15.80
6	A'	1509	1444	1.06
7	A'	1490	1425	0.15
8	A'	1424	1362	12.45
9	A'	1391	1330	14.31
10	A'	1184	1132	9.37
11	A'	1107	1059	32.78
12	A'	947	906	116.21
13	A'	904	864	13.57
14	A'	405	388	5.84
15	A"	3573	3419	0.63
16	A"	3141	3005	58.22
17	A"	3111	2976	8.19
18	A"	1495	1430	6.65
19	A"	1410	1349	0.01
20	A"	1284	1228	0.23
21	A"	1020	976	1.57
22	A"	783	749	0.36
23	A"	325	310	37.84
24	A"	266	254	8.83

Unscaled Zero Point Vibrational Energy (zpe) 20599.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 19707.5 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/cc-pVDZ

A	B	C
1.04804	0.29142	0.25966

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.314	-0.076	0.000
C2	0.000	0.580	0.000
C3	1.210	-0.365	0.000
H4	2.163	0.196	0.000
H5	1.198	-1.017	0.894
H6	1.198	-1.017	-0.894
H7	0.047	1.243	-0.884
H8	0.047	1.243	0.884
H9	-1.356	-0.704	0.808
H10	-1.356	-0.704	-0.808

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4687	2.5404	3.4874	2.8282	2.8282	2.0916	2.0916	1.0248	1.0248
C2	1.4687		1.5350	2.1966	2.1877	2.1877	1.1064	1.1064	2.0353	2.0353
C3	2.5404	1.5350		1.1057	1.1065	1.1065	2.1723	2.1723	2.7116	2.7116
H4	3.4874	2.1966	1.1057		1.7886	1.7886	2.5208	2.5208	3.7211	3.7211
H5	2.8282	2.1877	1.1065	1.7886		1.7879	3.0977	2.5364	2.5754	3.0860
H6	2.8282	2.1877	1.1065	1.7886	1.7879		2.5364	3.0977	3.0860	2.5754
H7	2.0916	1.1064	2.1723	2.5208	3.0977	2.5364		1.7688	2.9372	2.4015
H8	2.0916	1.1064	2.1723	2.5208	2.5364	3.0977	1.7688		2.4015	2.9372
H9	1.0248	2.0353	2.7116	3.7211	2.5754	3.0860	2.9372	2.4015		1.6169
H10	1.0248	2.0353	2.7116	3.7211	3.0860	2.5754	2.4015	2.9372	1.6169

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.487		N1	C2	H7	107.806
N1	C2	H8	107.806		C2	N1	H9	108.095
C2	N1	H10	108.095		C2	C3	H4	111.538
C2	C3	H5	110.782		C2	C3	H6	110.782
C3	C2	H7	109.590		C3	C2	H8	109.590
H4	C3	H5	107.906		H4	C3	H6	107.906
H5	C3	H6	107.780		H7	C2	H8	106.139
H9	N1	H10	104.159

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-134.772624
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/cc-pVDZ

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

A	B	C
1.04804	0.29142	0.25966

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability