All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at QCISD/aug-cc-pVTZ

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

Geometric Data calculated at QCISD/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at QCISD/aug-cc-pVTZ

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

Geometric Data calculated at QCISD/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/aug-cc-pVTZ

	hartrees
Energy at 0K	-210.052995
Energy at 298.15K	-210.062109
HF Energy	-209.194006
Nuclear repulsion energy	134.557667

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/aug-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	3801	3658	57.59
2	A	3615	3479	4.47
3	A	3529	3396	0.60
4	A	3111	2994	35.64
5	A	3100	2983	25.71
6	A	3022	2909	60.68
7	A	2999	2886	51.88
8	A	1675	1612	28.09
9	A	1535	1477	0.78
10	A	1521	1463	4.69
11	A	1463	1408	48.86
12	A	1428	1374	16.53
13	A	1389	1337	6.58
14	A	1345	1294	2.84
15	A	1273	1225	23.55
16	A	1202	1157	6.21
17	A	1136	1093	50.35
18	A	1083	1043	39.31
19	A	1021	982	9.90
20	A	948	912	51.53
21	A	895	861	13.17
22	A	836	804	75.24
23	A	544	523	54.12
24	A	509	490	74.32
25	A	325	312	0.91
26	A	255	245	10.94
27	A	179	172	5.28

Unscaled Zero Point Vibrational Energy (zpe) 21867.3 cm^-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 21045.0 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/aug-cc-pVTZ

A	B	C
0.48688	0.18588	0.15338

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

Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.369	-0.563	0.121
C2	-0.634	0.644	-0.280
C3	0.778	0.554	0.276
O4	1.424	-0.622	-0.170
H5	-1.660	-0.494	1.088
H6	-2.208	-0.677	-0.431
H7	-1.103	1.577	0.050
H8	-0.582	0.658	-1.370
H9	1.375	1.402	-0.060
H10	0.741	0.582	1.374
H11	0.757	-1.315	-0.112

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4686	2.4249	2.8086	1.0127	1.0107	2.1578	2.0815	3.3797	2.7079	2.2666
C2	1.4686		1.5202	2.4187	2.0544	2.0606	1.0962	1.0912	2.1585	2.1520	2.4082
C3	2.4249	1.5202		1.4142	2.7753	3.3065	2.1536	2.1378	1.0904	1.0986	1.9095
O4	2.8086	2.4187	1.4142		3.3336	3.6421	3.3579	2.6651	2.0279	2.0735	0.9642
H5	1.0127	2.0544	2.7753	3.3336		1.6249	2.3829	2.9213	3.7586	2.6468	2.8208
H6	1.0107	2.0606	3.3065	3.6421	1.6249		2.5565	2.3046	4.1594	3.6796	3.0492
H7	2.1578	1.0962	2.1536	3.3579	2.3829	2.5565		1.7708	2.4871	2.4790	3.4430
H8	2.0815	1.0912	2.1378	2.6651	2.9213	2.3046	1.7708		2.4695	3.0472	2.6957
H9	3.3797	2.1585	1.0904	2.0279	3.7586	4.1594	2.4871	2.4695		1.7695	2.7876
H10	2.7079	2.1520	1.0986	2.0735	2.6468	3.6796	2.4790	3.0472	1.7695		2.4102
H11	2.2666	2.4082	1.9095	0.9642	2.8208	3.0492	3.4430	2.6957	2.7876	2.4102

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.437		N1	C2	H7	113.769
N1	C2	H8	107.901		C2	N1	H5	110.429
C2	N1	H6	111.082		C2	C3	O4	110.971
C2	C3	H9	110.465		C2	C3	H10	109.462
C3	C2	H7	109.733		C3	C2	H8	108.785
C3	O4	H11	105.236		O4	C3	H9	107.422
O4	C3	H10	110.582		H5	N1	H6	106.838
H7	C2	H8	108.103		H9	C3	H10	107.874

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability