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	hartrees
Energy at 0K	-398.711721
Energy at 298.15K	-398.721381
HF Energy	-398.711721
Nuclear repulsion energy	318.811398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3534	3507	1.26
2	A	3427	3401	8.15
3	A	3419	3393	1.86
4	A	3406	3380	33.31
5	A	3082	3058	21.64
6	A	2982	2959	14.20
7	A	2910	2887	67.50
8	A	1671	1659	41.51
9	A	1624	1612	152.71
10	A	1504	1493	1.36
11	A	1397	1386	42.50
12	A	1363	1353	6.32
13	A	1355	1345	8.36
14	A	1308	1298	21.56
15	A	1292	1282	14.15
16	A	1211	1202	14.65
17	A	1151	1142	14.33
18	A	1108	1100	18.80
19	A	1061	1053	208.66
20	A	992	984	39.62
21	A	975	967	72.16
22	A	942	935	41.32
23	A	769	764	24.00
24	A	685	679	40.22
25	A	652	647	255.11
26	A	626	621	128.38
27	A	572	568	241.75
28	A	544	540	2.39
29	A	496	492	35.44
30	A	412	409	9.91
31	A	299	297	7.12
32	A	280	278	9.29
33	A	254	252	35.11
34	A	216	215	8.94
35	A	157	156	2.91
36	A	19	19	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	-0.558	0.009
O2	2.102	-0.373	-0.368
O3	0.386	-1.595	0.562
C4	-0.080	0.683	-0.310
C5	-1.532	0.469	0.192
O6	-2.168	-0.687	-0.393
N7	0.472	1.949	0.227
H8	2.663	-1.160	-0.159
H9	-0.116	0.768	-1.409
H10	-1.521	0.420	1.301
H11	-2.115	1.353	-0.094
H12	-1.761	-1.511	-0.040
H13	1.366	2.217	-0.196
H14	0.570	1.948	1.249

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3811	1.2424	1.5472	2.5421	2.9849	2.5357	1.9777	2.1412	2.8191	3.4759	2.7205	2.8416	2.8044
O2	1.3811		2.3034	2.4256	3.7721	4.2820	2.8992	0.9888	2.7030	4.0670	4.5652	4.0405	2.6983	3.2179
O3	1.2424	2.3034		2.4841	2.8418	2.8741	3.5612	2.4277	3.1186	2.8707	3.9217	2.2313	4.0085	3.6144
C4	1.5472	2.4256	2.4841		1.5506	2.4985	1.4820	3.3087	1.1029	2.1769	2.1529	2.7766	2.1109	2.1106
C5	2.5421	3.7721	2.8418	1.5506		1.4435	2.4912	4.5135	2.1585	1.1096	1.0973	2.0063	3.4058	2.7787
O6	2.9849	4.2820	2.8741	2.4985	1.4435		3.7819	4.8596	2.7136	2.1240	2.0628	0.9842	4.5780	4.1396
N7	2.5357	2.8992	3.5612	1.4820	2.4912	3.7819		3.8234	2.1018	2.7317	2.6739	4.1262	1.0245	1.0263
H8	1.9777	0.9888	2.4277	3.3087	4.5135	4.8596	3.8234		3.6060	4.7042	5.3991	4.4390	3.6181	4.0038
H9	2.1412	2.7030	3.1186	1.1029	2.1585	2.7136	2.1018	3.6060		3.0724	2.4635	3.1265	2.4009	2.9881
H10	2.8191	4.0670	2.8707	2.1769	1.1096	2.1240	2.7317	4.7042	3.0724		1.7804	2.3623	3.7150	2.5903
H11	3.4759	4.5652	3.9217	2.1529	1.0973	2.0628	2.6739	5.3991	2.4635	1.7804		2.8862	3.5874	3.0601
H12	2.7205	4.0405	2.2313	2.7766	2.0063	0.9842	4.1262	4.4390	3.1265	2.3623	2.8862		4.8675	4.3655
H13	2.8416	2.6983	4.0085	2.1109	3.4058	4.5780	1.0245	3.6181	2.4009	3.7150	3.5874	4.8675		1.6715
H14	2.8044	3.2179	3.6144	2.1106	2.7787	4.1396	1.0263	4.0038	2.9881	2.5903	3.0601	4.3655	1.6715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	112.072	C1	C4	C5	110.294
C1	C4	N7	113.650	C1	C4	H9	106.597
O2	C1	O3	122.722	O2	C1	C4	111.738
O3	C1	C4	125.524	C4	C5	O6	113.080
C4	C5	H10	108.704	C4	C5	H11	107.555
C4	N7	H13	113.485	C4	N7	H14	113.338
C5	C4	N7	110.444	C5	C4	H9	107.675
C5	O6	H12	110.024	O6	C5	H10	111.931
O6	C5	H11	107.781	N7	C4	H9	107.908
H10	C5	H11	107.551	H13	N7	H14	109.179

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.434
2	O	-0.502
3	O	-0.397
4	C	-0.047
5	C	-0.007
6	O	-0.571
7	N	-0.616
8	H	0.366
9	H	0.176
10	H	0.104
11	H	0.155
12	H	0.356
13	H	0.282
14	H	0.267

	x	y	z	Total
	3.696	0.553	0.852	3.833
CHELPG
AIM
ESP

	x	y	z
x	8.237	0.278	-0.072
y	0.278	8.015	-0.101
z	-0.072	-0.101	5.334

<r²>	224.419
(<r²>)^1/2	14.981

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)