All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at QCISD/6-31G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at QCISD/6-31G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-209.744795
Energy at 298.15K	-209.754026
HF Energy	-209.096749
Nuclear repulsion energy	134.287684

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/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	3702	3525	54.19
2	A	3583	3412	0.48
3	A	3492	3325	0.25
4	A	3122	2973	45.92
5	A	3113	2965	27.59
6	A	3024	2880	68.13
7	A	2997	2854	65.15
8	A	1723	1640	34.72
9	A	1569	1494	0.03
10	A	1550	1476	4.10
11	A	1493	1421	84.50
12	A	1449	1380	19.62
13	A	1416	1348	3.66
14	A	1363	1298	2.13
15	A	1291	1229	24.54
16	A	1218	1160	9.91
17	A	1147	1092	45.00
18	A	1095	1043	30.47
19	A	1043	993	22.87
20	A	984	937	80.05
21	A	908	865	13.37
22	A	869	828	67.83
23	A	574	547	146.22
24	A	541	515	27.25
25	A	340	323	0.41
26	A	277	264	15.79
27	A	202	193	5.70

Unscaled Zero Point Vibrational Energy (zpe) 22041.0 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 20989.6 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/6-31G*

A	B	C
0.47942	0.18758	0.15392

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.358	-0.567	0.122
C2	-0.633	0.652	-0.279
C3	0.784	0.557	0.276
O4	1.412	-0.633	-0.172
H5	-1.660	-0.484	1.094
H6	-2.206	-0.678	-0.433
H7	-1.114	1.590	0.046
H8	-0.577	0.663	-1.375
H9	1.394	1.401	-0.070
H10	0.751	0.599	1.380
H11	0.716	-1.313	-0.097

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4737	2.4240	2.7858	1.0210	1.0192	2.1725	2.0886	3.3887	2.7181	2.2145
C2	1.4737		1.5248	2.4170	2.0564	2.0646	1.1036	1.0969	2.1715	2.1612	2.3904
C3	2.4240	1.5248		1.4181	2.7795	3.3113	2.1729	2.1420	1.0968	1.1059	1.9089
O4	2.7858	2.4170	1.4181		3.3255	3.6269	3.3716	2.6609	2.0361	2.0893	0.9764
H5	1.0210	2.0564	2.7795	3.3255		1.6326	2.3869	2.9292	3.7726	2.6579	2.7837
H6	1.0192	2.0646	3.3113	3.6269	1.6326		2.5618	2.3098	4.1725	3.6952	3.0086
H7	2.1725	1.1036	2.1729	3.3716	2.3869	2.5618		1.7794	2.5180	2.4976	3.4350
H8	2.0886	1.0969	2.1420	2.6609	2.9292	2.3098	1.7794		2.4769	3.0589	2.6853
H9	3.3887	2.1715	1.0968	2.0361	3.7726	4.1725	2.5180	2.4769		1.7774	2.7979
H10	2.7181	2.1612	1.1059	2.0893	2.6579	3.6952	2.4976	3.0589	1.7774		2.4169
H11	2.2145	2.3904	1.9089	0.9764	2.7837	3.0086	3.4350	2.6853	2.7979	2.4169

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.870		N1	C2	H7	114.135
N1	C2	H8	107.786		C2	N1	H5	109.700
C2	N1	H6	110.508		C2	C3	O4	110.375
C2	C3	H9	110.799		C2	C3	H10	109.449
C3	C2	H7	110.499		C3	C2	H8	108.473
C3	O4	H11	104.199		O4	C3	H9	107.433
O4	C3	H10	111.141		H5	N1	H6	106.302
H7	C2	H8	107.919		H9	C3	H10	107.597

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability