All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-210.402477
Energy at 298.15K	-210.411116
HF Energy	-210.402477
Nuclear repulsion energy	130.720602

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 TPSSh/6-31G(2df,p)

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'	3799	3666	14.34
2	A'	3453	3332	1.76
3	A'	3046	2939	36.76
4	A'	2945	2842	69.91
5	A'	1669	1611	16.38
6	A'	1530	1477	2.87
7	A'	1505	1453	1.52
8	A'	1455	1404	2.74
9	A'	1358	1311	5.40
10	A'	1242	1198	58.37
11	A'	1105	1066	3.34
12	A'	1068	1030	88.05
13	A'	1015	979	19.17
14	A'	869	839	164.09
15	A'	460	444	15.79
16	A'	264	255	0.90
17	A"	3532	3408	0.40
18	A"	3092	2984	37.28
19	A"	2973	2869	71.00
20	A"	1382	1334	0.13
21	A"	1308	1262	1.42
22	A"	1204	1162	1.19
23	A"	996	961	0.03
24	A"	781	754	0.19
25	A"	298	288	72.91
26	A"	251	242	71.90
27	A"	130	125	6.72

Unscaled Zero Point Vibrational Energy (zpe) 21364.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 20616.5 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 TPSSh/6-31G(2df,p)

A	B	C
0.93736	0.12878	0.12047

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.341	1.342	0.000
C2	0.000	0.764	0.000
C3	0.047	-0.767	0.000
O4	1.409	-1.161	0.000
H5	-1.861	1.033	0.816
H6	-1.861	1.033	-0.816
H7	0.542	1.131	-0.879
H8	0.542	1.131	0.879
H9	-0.490	-1.144	-0.888
H10	-0.490	-1.144	0.888
H11	1.452	-2.122	0.000

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4604	2.5242	3.7185	1.0154	1.0154	2.0885	2.0885	2.7730	2.7730	4.4497
C2	1.4604		1.5313	2.3854	2.0496	2.0496	1.0955	1.0955	2.1602	2.1602	3.2306
C3	2.5242	1.5313		1.4184	2.7464	2.7464	2.1488	2.1488	1.1037	1.1037	1.9524
O4	3.7185	2.3854	1.4184		4.0213	4.0213	2.6030	2.6030	2.0965	2.0965	0.9621
H5	1.0154	2.0496	2.7464	4.0213		1.6317	2.9417	2.4054	3.0853	2.5732	4.6470
H6	1.0154	2.0496	2.7464	4.0213	1.6317		2.4054	2.9417	2.5732	3.0853	4.6470
H7	2.0885	1.0955	2.1488	2.6030	2.9417	2.4054		1.7573	2.4972	3.0589	3.4901
H8	2.0885	1.0955	2.1488	2.6030	2.4054	2.9417	1.7573		3.0589	2.4972	3.4901
H9	2.7730	2.1602	1.1037	2.0965	3.0853	2.5732	2.4972	3.0589		1.7759	2.3489
H10	2.7730	2.1602	1.1037	2.0965	2.5732	3.0853	3.0589	2.4972	1.7759		2.3489
H11	4.4497	3.2306	1.9524	0.9621	4.6470	4.6470	3.4901	3.4901	2.3489	2.3489

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.057		N1	C2	H7	108.760
N1	C2	H8	108.760		C2	N1	H5	110.468
C2	N1	H6	110.468		C2	C3	O4	107.878
C2	C3	H9	109.049		C2	C3	H10	109.049
C3	C2	H7	108.642		C3	C2	H8	108.642
C3	O4	H11	108.688		O4	C3	H9	111.847
O4	C3	H10	111.847		H5	N1	H6	106.915
H7	C2	H8	106.660		H9	C3	H10	107.118

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-210.404727
Energy at 298.15K	-210.413477
HF Energy	-210.404727
Nuclear repulsion energy	133.593229

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 TPSSh/6-31G(2df,p)

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	3804	3671	18.97
2	A	3530	3406	0.97
3	A	3452	3331	2.39
4	A	3082	2974	36.68
5	A	3037	2931	54.66
6	A	2988	2884	64.42
7	A	2954	2851	67.52
8	A	1673	1614	17.07
9	A	1521	1468	3.76
10	A	1487	1435	1.41
11	A	1441	1391	3.02
12	A	1399	1350	0.77
13	A	1382	1334	14.14
14	A	1292	1247	36.74
15	A	1249	1205	11.45
16	A	1159	1118	5.64
17	A	1131	1091	9.01
18	A	1080	1042	75.02
19	A	1009	974	15.38
20	A	934	901	137.68
21	A	864	834	30.79
22	A	827	798	21.26
23	A	496	479	18.41
24	A	339	327	30.04
25	A	273	264	27.93
26	A	226	218	81.93
27	A	165	159	12.51

Unscaled Zero Point Vibrational Energy (zpe) 21396.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 20647.6 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 TPSSh/6-31G(2df,p)

A	B	C
0.49039	0.18012	0.14994

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.530	-0.530	0.078
C2	-0.686	0.604	-0.291
C3	0.733	0.573	0.279
O4	1.341	-0.619	-0.195
H5	-1.658	-0.551	1.086
H6	-1.041	-1.386	-0.166
H7	-1.175	1.533	0.024
H8	-0.614	0.631	-1.385
H9	1.287	1.471	-0.043
H10	0.683	0.588	1.381
H11	2.220	-0.688	0.188

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4607	2.5255	2.8853	1.0166	1.0162	2.0935	2.0793	3.4574	2.8017	3.7552
C2	1.4607		1.5292	2.3692	2.0431	2.0254	1.0962	1.0963	2.1692	2.1615	3.2163
C3	2.5255	1.5292		1.4204	2.7623	2.6802	2.1509	2.1415	1.1031	1.1034	1.9526
O4	2.8853	2.3692	1.4204		3.2618	2.5022	3.3183	2.6077	2.0968	2.0920	0.9617
H5	1.0166	2.0431	2.7623	3.2618		1.6267	2.3880	2.9307	3.7464	2.6206	3.9830
H6	1.0162	2.0254	2.6802	2.5022	1.6267		2.9284	2.3950	3.6875	3.0440	3.3534
H7	2.0935	1.0962	2.1509	3.3183	2.3880	2.9284		1.7641	2.4638	2.4879	4.0607
H8	2.0793	1.0963	2.1415	2.6077	2.9307	2.3950	1.7641		2.4740	3.0556	3.4998
H9	3.4574	2.1692	1.1031	2.0968	3.7464	3.6875	2.4638	2.4740		1.7811	2.3640
H10	2.8017	2.1615	1.1034	2.0920	2.6206	3.0440	2.4879	3.0556	1.7811		2.3270
H11	3.7552	3.2163	1.9526	0.9617	3.9830	3.3534	4.0607	3.4998	2.3640	2.3270

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.254		N1	C2	H7	109.097
N1	C2	H8	107.974		C2	N1	H5	109.826
C2	N1	H6	108.381		C2	C3	O4	106.821
C2	C3	H9	109.930		C2	C3	H10	109.311
C3	C2	H7	108.903		C3	C2	H8	108.171
C3	O4	H11	108.574		O4	C3	H9	111.766
O4	C3	H10	111.357		H5	N1	H6	106.305
H7	C2	H8	107.144		H9	C3	H10	107.648

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability