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	hartrees
Energy at 0K	-399.055766
Energy at 298.15K	-399.065708
HF Energy	-399.055766
Nuclear repulsion energy	325.209685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3692	3556	26.56
2	A	3686	3550	51.17
3	A	3552	3421	0.29
4	A	3470	3342	0.92
5	A	3127	3012	27.29
6	A	3056	2944	17.21
7	A	2982	2872	66.80
8	A	1778	1713	264.41
9	A	1721	1657	34.49
10	A	1524	1467	1.80
11	A	1449	1396	55.42
12	A	1403	1351	4.98
13	A	1400	1348	10.41
14	A	1373	1323	37.25
15	A	1325	1277	7.78
16	A	1247	1201	14.57
17	A	1190	1147	22.51
18	A	1166	1123	201.66
19	A	1132	1090	65.22
20	A	1079	1039	104.74
21	A	1026	988	32.65
22	A	993	957	0.62
23	A	900	866	191.80
24	A	812	782	21.95
25	A	737	710	35.41
26	A	651	627	98.48
27	A	572	551	38.70
28	A	563	542	194.47
29	A	509	490	20.75
30	A	430	414	8.64
31	A	294	283	4.97
32	A	279	268	21.06
33	A	260	250	24.95
34	A	211	204	4.99
35	A	161	155	3.13
36	A	29	28	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.773	-0.550	-0.004
O2	2.061	-0.356	-0.355
O3	0.389	-1.561	0.542
C4	-0.085	0.680	-0.313
C5	-1.515	0.452	0.191
O6	-2.110	-0.692	-0.380
N7	0.450	1.929	0.226
H8	2.557	-1.154	-0.115
H9	-0.124	0.772	-1.404
H10	-1.505	0.395	1.290
H11	-2.115	1.316	-0.096
H12	-1.652	-1.459	-0.011
H13	1.352	2.145	-0.184
H14	0.579	1.862	1.232

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3489	1.2123	1.5310	2.5053	2.9109	2.5105	1.8868	2.1245	2.7852	3.4396	2.5902	2.7615	2.7169
O2	1.3489		2.2482	2.3836	3.7066	4.1846	2.8558	0.9701	2.6742	3.9985	4.5061	3.8889	2.6046	3.1039
O3	1.2123	2.2482		2.4453	2.7929	2.8016	3.5055	2.3018	3.0819	2.8235	3.8671	2.1170	3.8973	3.4975
C4	1.5310	2.3836	2.4453		1.5331	2.4466	1.4627	3.2227	1.0953	2.1608	2.1384	2.6684	2.0564	2.0558
C5	2.5053	3.7066	2.7929	1.5331		1.4105	2.4588	4.3880	2.1403	1.1006	1.0903	1.9262	3.3506	2.7305
O6	2.9109	4.1846	2.8016	2.4466	1.4105		3.7141	4.6971	2.6713	2.0826	2.0282	0.9660	4.4802	4.0438
N7	2.5105	2.8558	3.5055	1.4627	2.4588	3.7141		3.7504	2.0801	2.7038	2.6574	3.9945	1.0140	1.0157
H8	1.8868	0.9701	2.3018	3.2227	4.3880	4.6971	3.7504		3.5447	4.5689	5.2851	4.2214	3.5128	3.8507
H9	2.1245	2.6742	3.0819	1.0953	2.1403	2.6713	2.0801	3.5447		3.0509	2.4436	3.0419	2.3564	2.9375
H10	2.7852	3.9985	2.8235	2.1608	1.1006	2.0826	2.7038	4.5689	3.0509		1.7722	2.2693	3.6605	2.5496
H11	3.4396	4.5061	3.8671	2.1384	1.0903	2.0282	2.6574	5.2851	2.4436	1.7722		2.8142	3.5663	3.0525
H12	2.5902	3.8889	2.1170	2.6684	1.9262	0.9660	3.9945	4.2214	3.0419	2.2693	2.8142		4.6948	4.1894
H13	2.7615	2.6046	3.8973	2.0564	3.3506	4.4802	1.0140	3.5128	2.3564	3.6605	3.5663	4.6948		1.6373
H14	2.7169	3.1039	3.4975	2.0558	2.7305	4.0438	1.0157	3.8507	2.9375	2.5496	3.0525	4.1894	1.6373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.790	C1	C4	C5	109.694
C1	C4	N7	113.962	C1	C4	H9	106.812
O2	C1	O3	122.666	O2	C1	C4	111.566
O3	C1	C4	125.688	C4	C5	O6	112.374
C4	C5	H10	109.149	C4	C5	H11	108.011
C4	N7	H13	110.963	C4	N7	H14	110.806
C5	C4	N7	110.300	C5	C4	H9	107.873
C5	O6	H12	106.803	O6	C5	H10	111.468
O6	C5	H11	107.705	N7	C4	H9	107.956
H10	C5	H11	107.971	H13	N7	H14	107.549

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: TPSSh/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.463
2	O	-0.512
3	O	-0.373
4	C	-0.202
5	C	-0.169
6	O	-0.561
7	N	-0.725
8	H	0.398
9	H	0.243
10	H	0.177
11	H	0.224
12	H	0.394
13	H	0.331
14	H	0.312

	x	y	z	Total
	3.284	0.459	0.760	3.402
CHELPG
AIM
ESP

	x	y	z
x	8.225	0.118	-0.214
y	0.118	8.014	-0.165
z	-0.214	-0.165	5.953

<r²>	216.224
(<r²>)^1/2	14.705

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)