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	hartrees
Energy at 0K	-398.587396
Energy at 298.15K	-398.597566
HF Energy	-398.587396
Nuclear repulsion energy	326.975753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3745	3603	55.04
2	A	3723	3581	161.71
3	A	3594	3457	4.25
4	A	3511	3377	0.96
5	A	3126	3007	23.55
6	A	3052	2935	13.08
7	A	2964	2851	72.30
8	A	1830	1760	251.83
9	A	1656	1593	32.16
10	A	1488	1431	3.06
11	A	1462	1406	48.71
12	A	1399	1345	110.45
13	A	1386	1333	10.48
14	A	1378	1325	3.28
15	A	1317	1267	10.96
16	A	1238	1191	11.17
17	A	1220	1173	36.01
18	A	1204	1158	151.82
19	A	1169	1124	42.31
20	A	1134	1091	96.98
21	A	1040	1001	39.29
22	A	1005	966	0.86
23	A	906	872	160.74
24	A	820	789	30.57
25	A	754	725	36.73
26	A	660	635	78.72
27	A	605	582	150.10
28	A	572	551	11.30
29	A	549	528	46.48
30	A	423	407	7.44
31	A	322	310	4.34
32	A	307	296	9.14
33	A	250	240	14.64
34	A	232	223	21.97
35	A	169	163	1.53
36	A	42	40	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.764	-0.547	-0.003
O2	2.049	-0.357	-0.342
O3	0.367	-1.561	0.524
C4	-0.083	0.679	-0.313
C5	-1.504	0.456	0.192
O6	-2.095	-0.680	-0.374
N7	0.459	1.916	0.220
H8	2.522	-1.168	-0.098
H9	-0.122	0.764	-1.413
H10	-1.482	0.405	1.299
H11	-2.105	1.332	-0.091
H12	-1.612	-1.433	-0.008
H13	1.370	2.111	-0.186
H14	0.590	1.838	1.227

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3415	1.2100	1.5229	2.4880	2.8863	2.4921	1.8662	2.1193	2.7660	3.4310	2.5359	2.7323	2.6894
O2	1.3415		2.2422	2.3705	3.6833	4.1560	2.8303	0.9701	2.6671	3.9675	4.4908	3.8296	2.5641	3.0670
O3	1.2100	2.2422		2.4338	2.7712	2.7643	3.4917	2.2770	3.0651	2.8087	3.8545	2.0529	3.8725	3.4787
C4	1.5229	2.3705	2.4338		1.5244	2.4288	1.4516	3.2008	1.1034	2.1522	2.1361	2.6250	2.0441	2.0419
C5	2.4880	3.6833	2.7712	1.5244		1.4006	2.4461	4.3507	2.1403	1.1084	1.0991	1.9027	3.3382	2.7143
O6	2.8863	4.1560	2.7643	2.4288	1.4006		3.6897	4.6504	2.6565	2.0867	2.0320	0.9660	4.4535	4.0147
N7	2.4921	2.8303	3.4917	1.4516	2.4461	3.6897		3.7241	2.0809	2.6857	2.6477	3.9438	1.0171	1.0186
H8	1.8662	0.9701	2.2770	3.2008	4.3507	4.6504	3.7241		3.5283	4.5233	5.2589	4.1429	3.4763	3.8109
H9	2.1193	2.6671	3.0651	1.1034	2.1403	2.6565	2.0809	3.5283		3.0551	2.4503	3.0029	2.3549	2.9377
H10	2.7660	3.9675	2.8087	2.1522	1.1084	2.0867	2.6857	4.5233	3.0551		1.7826	2.2597	3.6404	2.5207
H11	3.4310	4.4908	3.8545	2.1361	1.0991	2.0320	2.6477	5.2589	2.4503	1.7826		2.8095	3.5631	3.0428
H12	2.5359	3.8296	2.0529	2.6250	1.9027	0.9660	3.9438	4.1429	3.0029	2.2597	2.8095		4.6350	4.1323
H13	2.7323	2.5641	3.8725	2.0441	3.3382	4.4535	1.0171	3.4763	2.3549	3.6404	3.5631	4.6350		1.6371
H14	2.6894	3.0670	3.4787	2.0419	2.7143	4.0147	1.0186	3.8109	2.9377	2.5207	3.0428	4.1323	1.6371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.557	C1	C4	C5	109.469
C1	C4	N7	113.797	C1	C4	H9	106.504
O2	C1	O3	122.905	O2	C1	C4	111.544
O3	C1	C4	125.506	C4	C5	O6	112.205
C4	C5	H10	108.639	C4	C5	H11	107.923
C4	N7	H13	110.558	C4	N7	H14	110.267
C5	C4	N7	110.539	C5	C4	H9	108.002
C5	O6	H12	105.552	O6	C5	H10	112.028
O6	C5	H11	108.161	N7	C4	H9	108.292
H10	C5	H11	107.706	H13	N7	H14	107.063

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HSEh1PBE/cc-pVDZ

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	0.231
2	O	-0.174
3	O	-0.279
4	C	-0.132
5	C	0.164
6	O	-0.280
7	N	-0.171
8	H	0.165
9	H	0.078
10	H	0.014
11	H	0.049
12	H	0.147
13	H	0.097
14	H	0.089

	x	y	z	Total
	3.527	0.401	0.636	3.606
CHELPG
AIM
ESP

	x	y	z
x	8.028	0.149	0.042
y	0.149	7.555	0.037
z	0.042	0.037	5.650

<r²>	214.217
(<r²>)^1/2	14.636

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)