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	hartrees
Energy at 0K	-397.892296
Energy at 298.15K	-397.902466
HF Energy	-396.737757
Nuclear repulsion energy	325.788583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3913	3669	52.30
2	A	3872	3630	74.66
3	A	3679	3449	2.62
4	A	3580	3357	0.81
5	A	3204	3004	22.34
6	A	3140	2944	12.41
7	A	3082	2890	46.79
8	A	1888	1770	238.88
9	A	1718	1611	34.48
10	A	1569	1471	1.81
11	A	1483	1390	35.41
12	A	1462	1371	27.95
13	A	1443	1353	59.03
14	A	1427	1337	5.78
15	A	1367	1282	14.01
16	A	1283	1203	17.53
17	A	1235	1158	36.62
18	A	1213	1137	197.34
19	A	1179	1106	18.23
20	A	1139	1068	93.42
21	A	1069	1002	43.10
22	A	1030	966	1.51
23	A	932	874	189.92
24	A	837	785	17.66
25	A	759	712	31.47
26	A	643	603	110.98
27	A	595	558	10.16
28	A	551	517	231.90
29	A	527	494	9.24
30	A	454	426	6.92
31	A	311	292	11.31
32	A	303	284	22.17
33	A	276	259	21.26
34	A	224	210	2.06
35	A	174	163	3.16
36	A	38	36	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.780	-0.544	0.004
O2	2.061	-0.338	-0.365
O3	0.403	-1.562	0.547
C4	-0.089	0.671	-0.309
C5	-1.514	0.445	0.194
O6	-2.115	-0.690	-0.387
N7	0.440	1.919	0.228
H8	2.556	-1.134	-0.132
H9	-0.127	0.757	-1.398
H10	-1.500	0.390	1.290
H11	-2.106	1.315	-0.086
H12	-1.664	-1.456	-0.019
H13	1.342	2.128	-0.179
H14	0.567	1.848	1.230

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3480	1.2135	1.5270	2.5060	2.9253	2.4969	1.8760	2.1176	2.7793	3.4343	2.6093	2.7362	2.6958
O2	1.3480		2.2528	2.3755	3.7018	4.1903	2.8413	0.9661	2.6559	3.9928	4.4907	3.9042	2.5749	3.0900
O3	1.2135	2.2528		2.4416	2.7981	2.8238	3.4958	2.2976	3.0730	2.8252	3.8694	2.1462	3.8754	3.4807
C4	1.5270	2.3755	2.4416		1.5277	2.4417	1.4581	3.2075	1.0932	2.1506	2.1283	2.6627	2.0463	2.0456
C5	2.5060	3.7018	2.7981	1.5277		1.4100	2.4475	4.3780	2.1345	1.0973	1.0886	1.9196	3.3356	2.7151
O6	2.9253	4.1903	2.8238	2.4417	1.4100		3.7031	4.6991	2.6587	2.0873	2.0278	0.9621	4.4647	4.0311
N7	2.4969	2.8413	3.4958	1.4581	2.4475	3.7031		3.7323	2.0774	2.6885	2.6346	3.9852	1.0113	1.0130
H8	1.8760	0.9661	2.2976	3.2075	4.3780	4.6991	3.7323		3.5186	4.5599	5.2661	4.2341	3.4804	3.8337
H9	2.1176	2.6559	3.0730	1.0932	2.1345	2.6587	2.0774	3.5186		3.0406	2.4386	3.0271	2.3505	2.9291
H10	2.7793	3.9928	2.8252	2.1506	1.0973	2.0873	2.6885	4.5599	3.0406		1.7654	2.2693	3.6402	2.5301
H11	3.4343	4.4907	3.8694	2.1283	1.0886	2.0278	2.6346	5.2661	2.4386	1.7654		2.8074	3.5432	3.0267
H12	2.6093	3.9042	2.1462	2.6627	1.9196	0.9621	3.9852	4.2341	3.0271	2.2693	2.8074		4.6805	4.1781
H13	2.7362	2.5749	3.8754	2.0463	3.3356	4.4647	1.0113	3.4804	2.3505	3.6402	3.5432	4.6805		1.6317
H14	2.6958	3.0900	3.4807	2.0456	2.7151	4.0311	1.0130	3.8337	2.9291	2.5301	3.0267	4.1781	1.6317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.172	C1	C4	C5	110.244
C1	C4	N7	113.517	C1	C4	H9	106.670
O2	C1	O3	123.081	O2	C1	C4	111.285
O3	C1	C4	125.606	C4	C5	O6	112.376
C4	C5	H10	108.918	C4	C5	H11	107.687
C4	N7	H13	110.622	C4	N7	H14	110.454
C5	C4	N7	110.092	C5	C4	H9	107.910
C5	O6	H12	106.514	O6	C5	H10	112.108
O6	C5	H11	107.814	N7	C4	H9	108.183
H10	C5	H11	107.733	H13	N7	H14	107.422

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: CCD/6-31G**

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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All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: CCD/6-31G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)