All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CCD/6-31G

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

Geometric Data calculated at CCD/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CCD/6-31G

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

Geometric Data calculated at CCD/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-209.461001
Energy at 298.15K	-209.470131
HF Energy	-209.009064
Nuclear repulsion energy	132.457508

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 CCD/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	3632	3485	1.43
2	A	3604	3458	26.18
3	A	3521	3378	0.18
4	A	3097	2972	40.14
5	A	3074	2949	28.27
6	A	2988	2867	69.84
7	A	2973	2852	52.44
8	A	1747	1676	33.73
9	A	1569	1506	0.38
10	A	1553	1490	2.53
11	A	1453	1394	52.10
12	A	1448	1389	18.79
13	A	1404	1347	13.30
14	A	1355	1300	4.37
15	A	1272	1221	22.37
16	A	1193	1145	16.34
17	A	1114	1069	6.23
18	A	1041	998	49.83
19	A	1020	978	5.67
20	A	917	880	39.25
21	A	883	847	33.11
22	A	784	752	202.54
23	A	581	558	198.46
24	A	532	510	19.17
25	A	328	315	0.29
26	A	267	256	11.06
27	A	189	181	7.37

Unscaled Zero Point Vibrational Energy (zpe) 21768.1 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 20886.5 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 CCD/6-31G

A	B	C
0.45986	0.18333	0.14934

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

Geometric Data calculated at CCD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.383	-0.554	0.133
C2	-0.642	0.667	-0.281
C3	0.793	0.583	0.274
O4	1.425	-0.656	-0.168
H5	-1.699	-0.534	1.101
H6	-2.142	-0.814	-0.492
H7	-1.123	1.614	0.037
H8	-0.591	0.668	-1.381
H9	1.415	1.406	-0.105
H10	0.775	0.639	1.380
H11	0.743	-1.359	-0.086

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4870	2.4593	2.8268	1.0187	1.0166	2.1853	2.1009	3.4251	2.7630	2.2844
C2	1.4870		1.5410	2.4576	2.1139	2.1182	1.1084	1.1016	2.1936	2.1835	2.4621
C3	2.4593	1.5410		1.4600	2.8528	3.3394	2.1886	2.1594	1.0992	1.1075	1.9757
O4	2.8268	2.4576	1.4600		3.3743	3.5857	3.4192	2.7006	2.0633	2.1203	0.9827
H5	1.0187	2.1139	2.8528	3.3743		1.6773	2.4650	2.9724	3.8619	2.7511	2.8379
H6	1.0166	2.1182	3.3394	3.5857	1.6773		2.6852	2.3222	4.2112	3.7577	2.9642
H7	2.1853	1.1084	2.1886	3.4192	2.4650	2.6852		1.7858	2.5512	2.5216	3.5122
H8	2.1009	1.1016	2.1594	2.7006	2.9724	2.3222	1.7858		2.4904	3.0810	2.7507
H9	3.4251	2.1936	1.0992	2.0633	3.8619	4.2112	2.5512	2.4904		1.7899	2.8455
H10	2.7630	2.1835	1.1075	2.1203	2.7511	3.7577	2.5216	3.0810	1.7899		2.4779
H11	2.2844	2.4621	1.9757	0.9827	2.8379	2.9642	3.5122	2.7507	2.8455	2.4779

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.610		N1	C2	H7	113.903
N1	C2	H8	107.569		C2	N1	H5	113.739
C2	N1	H6	114.260		C2	C3	O4	109.925
C2	C3	H9	111.271		C2	C3	H10	109.987
C3	C2	H7	110.329		C3	C2	H8	108.459
C3	O4	H11	106.313		O4	C3	H9	106.604
O4	C3	H10	110.592		H5	N1	H6	110.999
H7	C2	H8	107.808		H9	C3	H10	108.406

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability