All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at QCISD/cc-pVTZ

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

Geometric Data calculated at QCISD/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at QCISD/cc-pVTZ

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

Geometric Data calculated at QCISD/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-210.034831
Energy at 298.15K	-210.044002
HF Energy	-209.189885
Nuclear repulsion energy	134.811373

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-pVTZ

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	3814	3644	58.12
2	A	3621	3460	2.66
3	A	3535	3378	0.39
4	A	3112	2974	41.11
5	A	3102	2964	28.21
6	A	3026	2891	63.46
7	A	2997	2863	58.81
8	A	1675	1601	26.97
9	A	1536	1468	0.29
10	A	1518	1450	5.21
11	A	1473	1407	63.79
12	A	1430	1366	15.15
13	A	1399	1336	5.89
14	A	1348	1288	2.03
15	A	1277	1220	23.82
16	A	1209	1155	5.73
17	A	1141	1091	54.14
18	A	1087	1039	32.19
19	A	1026	980	12.98
20	A	956	914	54.50
21	A	899	859	12.89
22	A	844	807	72.71
23	A	556	531	91.25
24	A	528	505	39.94
25	A	327	313	0.70
26	A	262	251	12.32
27	A	187	179	5.85

Unscaled Zero Point Vibrational Energy (zpe) 21942.8 cm^-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 20966.3 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-pVTZ

A	B	C
0.48547	0.18780	0.15431

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

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.360	-0.565	0.119
C2	-0.633	0.647	-0.276
C3	0.782	0.554	0.273
O4	1.413	-0.628	-0.169
H5	-1.648	-0.496	1.087
H6	-2.205	-0.668	-0.425
H7	-1.104	1.578	0.058
H8	-0.583	0.666	-1.366
H9	1.379	1.398	-0.071
H10	0.749	0.594	1.370
H11	0.730	-1.304	-0.113

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4684	2.4213	2.7890	1.0121	1.0100	2.1597	2.0797	3.3753	2.7121	2.2291
C2	1.4684		1.5201	2.4133	2.0488	2.0549	1.0956	1.0905	2.1569	2.1501	2.3862
C3	2.4213	1.5201		1.4114	2.7694	3.3011	2.1564	2.1356	1.0898	1.0983	1.8990
O4	2.7890	2.4133	1.4114		3.3122	3.6272	3.3549	2.6633	2.0287	2.0748	0.9632
H5	1.0121	2.0488	2.7694	3.3122		1.6201	2.3785	2.9155	3.7541	2.6486	2.7842
H6	1.0100	2.0549	3.3011	3.6272	1.6201		2.5474	2.3007	4.1515	3.6793	3.0192
H7	2.1597	1.0956	2.1564	3.3549	2.3785	2.5474		1.7688	2.4926	2.4746	3.4210
H8	2.0797	1.0905	2.1356	2.6633	2.9155	2.3007	1.7688		2.4621	3.0438	2.6794
H9	3.3753	2.1569	1.0898	2.0287	3.7541	4.1515	2.4926	2.4621		1.7666	2.7798
H10	2.7121	2.1501	1.0983	2.0748	2.6486	3.6793	2.4746	3.0438	1.7666		2.4092
H11	2.2291	2.3862	1.8990	0.9632	2.7842	3.0192	3.4210	2.6794	2.7798	2.4092

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.220		N1	C2	H7	113.980
N1	C2	H8	107.816		C2	N1	H5	110.010
C2	N1	H6	110.654		C2	C3	O4	110.769
C2	C3	H9	110.382		C2	C3	H10	109.338
C3	C2	H7	109.999		C3	C2	H8	108.668
C3	O4	H11	104.620		O4	C3	H9	107.715
O4	C3	H10	110.908		H5	N1	H6	106.486
H7	C2	H8	108.026		H9	C3	H10	107.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability