All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CCSD=FULL/TZVP

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

Geometric Data calculated at CCSD=FULL/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CCSD=FULL/TZVP

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

Geometric Data calculated at CCSD=FULL/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD=FULL/TZVP

	hartrees
Energy at 0K	-209.985730
Energy at 298.15K	-209.994925
HF Energy	-209.184779
Nuclear repulsion energy	134.563992

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=FULL/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	3821	3620	53.73
2	A	3631	3441	1.94
3	A	3540	3354	0.29
4	A	3131	2967	42.70
5	A	3120	2956	29.19
6	A	3036	2876	67.49
7	A	3012	2854	59.47
8	A	1675	1587	33.43
9	A	1544	1463	1.30
10	A	1526	1446	4.25
11	A	1488	1410	53.20
12	A	1448	1372	15.34
13	A	1411	1337	6.70
14	A	1356	1285	2.42
15	A	1282	1214	23.35
16	A	1219	1155	9.26
17	A	1142	1082	45.85
18	A	1092	1034	30.85
19	A	1029	975	13.78
20	A	963	912	68.66
21	A	901	854	17.85
22	A	854	809	76.20
23	A	565	535	121.93
24	A	534	506	31.67
25	A	332	314	0.79
26	A	264	250	15.67
27	A	188	179	6.13

Unscaled Zero Point Vibrational Energy (zpe) 22050.7 cm^-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 20893.0 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 CCSD=FULL/TZVP

A	B	C
0.48735	0.18578	0.15340

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

Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.370	-0.562	0.121
C2	-0.633	0.643	-0.281
C3	0.779	0.553	0.277
O4	1.424	-0.623	-0.171
H5	-1.662	-0.489	1.089
H6	-2.207	-0.675	-0.435
H7	-1.101	1.579	0.045
H8	-0.575	0.651	-1.371
H9	1.375	1.402	-0.060
H10	0.739	0.586	1.374
H11	0.752	-1.313	-0.099

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4681	2.4263	2.8101	1.0135	1.0114	2.1586	2.0802	3.3800	2.7082	2.2624
C2	1.4681		1.5205	2.4173	2.0538	2.0591	1.0967	1.0912	2.1577	2.1502	2.4028
C3	2.4263	1.5205		1.4140	2.7764	3.3068	2.1543	2.1347	1.0903	1.0990	1.9035
O4	2.8101	2.4173	1.4140		3.3361	3.6414	3.3573	2.6570	2.0286	2.0779	0.9651
H5	1.0135	2.0538	2.7764	3.3361		1.6289	2.3838	2.9209	3.7582	2.6462	2.8144
H6	1.0114	2.0591	3.3068	3.6414	1.6289		2.5564	2.3019	4.1579	3.6800	3.0463
H7	2.1586	1.0967	2.1543	3.3573	2.3838	2.5564		1.7728	2.4846	2.4773	3.4376
H8	2.0802	1.0912	2.1347	2.6570	2.9209	2.3019	1.7728		2.4664	3.0438	2.6895
H9	3.3800	2.1577	1.0903	2.0286	3.7582	4.1579	2.4846	2.4664		1.7692	2.7852
H10	2.7082	2.1502	1.0990	2.0779	2.6462	3.6800	2.4773	3.0438	1.7692		2.4033
H11	2.2624	2.4028	1.9035	0.9651	2.8144	3.0463	3.4376	2.6895	2.7852	2.4033

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.540		N1	C2	H7	113.840
N1	C2	H8	107.832		C2	N1	H5	110.363
C2	N1	H6	110.948		C2	C3	O4	110.873
C2	C3	H9	110.385		C2	C3	H10	109.281
C3	C2	H7	109.736		C3	C2	H8	108.519
C3	O4	H11	104.697		O4	C3	H9	107.496
O4	C3	H10	110.934		H5	N1	H6	107.109
H7	C2	H8	108.239		H9	C3	H10	107.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability