All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CCSD/TZVP

Rotational Constants (cm^-1) from geometry optimized at CCSD/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CCSD/TZVP

Rotational Constants (cm^-1) from geometry optimized at CCSD/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/TZVP

	hartrees
Energy at 0K	-209.914551
Energy at 298.15K	-209.923742
HF Energy	-209.184683
Nuclear repulsion energy	134.483183

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 CCSD/TZVP

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	3819	3645	53.19
2	A	3630	3465	1.82
3	A	3539	3378	0.26
4	A	3131	2988	43.10
5	A	3120	2977	29.46
6	A	3036	2897	68.01
7	A	3013	2875	59.61
8	A	1675	1599	33.18
9	A	1543	1472	1.25
10	A	1525	1456	4.23
11	A	1488	1420	53.65
12	A	1446	1380	15.70
13	A	1410	1346	6.40
14	A	1355	1293	2.44
15	A	1280	1222	23.01
16	A	1218	1162	9.26
17	A	1140	1088	45.28
18	A	1090	1040	30.51
19	A	1028	982	14.31
20	A	963	919	69.37
21	A	900	859	17.86
22	A	854	815	74.41
23	A	564	538	122.37
24	A	534	509	31.04
25	A	331	316	0.79
26	A	264	252	15.68
27	A	188	179	6.13

Unscaled Zero Point Vibrational Energy (zpe) 22040.6 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 21035.5 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 CCSD/TZVP

A	B	C
0.48678	0.18554	0.15322

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

Geometric Data calculated at CCSD/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.371	-0.562	0.121
C2	-0.633	0.643	-0.281
C3	0.779	0.554	0.277
O4	1.425	-0.623	-0.171
H5	-1.664	-0.489	1.089
H6	-2.209	-0.675	-0.435
H7	-1.102	1.580	0.045
H8	-0.575	0.651	-1.372
H9	1.376	1.403	-0.060
H10	0.739	0.586	1.375
H11	0.754	-1.313	-0.099

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4692	2.4278	2.8119	1.0139	1.0117	2.1602	2.0817	3.3821	2.7095	2.2642
C2	1.4692		1.5214	2.4188	2.0545	2.0596	1.0974	1.0919	2.1590	2.1515	2.4045
C3	2.4278	1.5214		1.4150	2.7780	3.3082	2.1555	2.1360	1.0910	1.0997	1.9042
O4	2.8119	2.4188	1.4150		3.3389	3.6436	3.3594	2.6584	2.0299	2.0793	0.9652
H5	1.0139	2.0545	2.7780	3.3389		1.6291	2.3842	2.9221	3.7601	2.6475	2.8171
H6	1.0117	2.0596	3.3082	3.6436	1.6291		2.5571	2.3027	4.1598	3.6813	3.0489
H7	2.1602	1.0974	2.1555	3.3594	2.3842	2.5571		1.7741	2.4860	2.4788	3.4398
H8	2.0817	1.0919	2.1360	2.6584	2.9221	2.3027	1.7741		2.4680	3.0457	2.6914
H9	3.3821	2.1590	1.0910	2.0299	3.7601	4.1598	2.4860	2.4680		1.7705	2.7865
H10	2.7095	2.1515	1.0997	2.0793	2.6475	3.6813	2.4788	3.0457	1.7705		2.4039
H11	2.2642	2.4045	1.9042	0.9652	2.8171	3.0489	3.4398	2.6914	2.7865	2.4039

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.530		N1	C2	H7	113.843
N1	C2	H8	107.829		C2	N1	H5	110.313
C2	N1	H6	110.886		C2	C3	O4	110.871
C2	C3	H9	110.382		C2	C3	H10	109.279
C3	C2	H7	109.727		C3	C2	H8	108.522
C3	O4	H11	104.680		O4	C3	H9	107.486
O4	C3	H10	110.933		H5	N1	H6	107.072
H7	C2	H8	108.255		H9	C3	H10	107.832

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability