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	hartrees
Energy at 0K	-396.969672
Energy at 298.15K	-396.979626
HF Energy	-396.969672
Nuclear repulsion energy	328.376020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3620	3566	62.58
2	A	3546	3493	13.19
3	A	3495	3443	231.45
4	A	3449	3398	3.61
5	A	3044	2998	13.83
6	A	2959	2915	11.37
7	A	2867	2824	73.03
8	A	1763	1736	246.40
9	A	1596	1572	55.15
10	A	1441	1419	5.29
11	A	1408	1387	23.12
12	A	1356	1335	166.10
13	A	1323	1303	11.35
14	A	1314	1294	4.24
15	A	1257	1238	3.93
16	A	1196	1178	6.33
17	A	1183	1165	3.63
18	A	1154	1136	33.65
19	A	1139	1121	226.81
20	A	1108	1092	61.88
21	A	1005	990	35.66
22	A	966	952	1.66
23	A	812	799	33.13
24	A	765	754	187.61
25	A	736	725	48.71
26	A	659	649	77.58
27	A	645	635	159.97
28	A	565	557	4.12
29	A	535	527	59.43
30	A	415	408	9.23
31	A	311	306	3.47
32	A	288	284	5.11
33	A	252	248	3.26
34	A	205	202	49.58
35	A	163	160	0.55
36	A	39	38	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.740	-0.548	0.003
O2	2.030	-0.404	-0.333
O3	0.297	-1.551	0.526
C4	-0.066	0.689	-0.321
C5	-1.480	0.481	0.178
O6	-2.056	-0.668	-0.372
N7	0.486	1.909	0.222
H8	2.495	-1.232	-0.093
H9	-0.097	0.771	-1.423
H10	-1.462	0.436	1.288
H11	-2.078	1.357	-0.118
H12	-1.580	-1.433	0.007
H13	1.398	2.131	-0.186
H14	0.587	1.859	1.240

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3406	1.2156	1.5113	2.4530	2.8237	2.4802	1.8862	2.1156	2.7334	3.4038	2.4837	2.7651	2.7109
O2	1.3406		2.2494	2.3638	3.6553	4.0947	2.8359	0.9803	2.6636	3.9408	4.4746	3.7696	2.6166	3.1109
O3	1.2156	2.2494		2.4221	2.7218	2.6687	3.4794	2.3060	3.0580	2.7617	3.8097	1.9511	3.9091	3.4968
C4	1.5113	2.3638	2.4221		1.5130	2.4089	1.4456	3.2099	1.1065	2.1445	2.1295	2.6272	2.0598	2.0576
C5	2.4530	3.6553	2.7218	1.5130		1.3982	2.4303	4.3369	2.1353	1.1107	1.1014	1.9244	3.3370	2.7021
O6	2.8237	4.0947	2.6687	2.4089	1.3982		3.6687	4.5944	2.6485	2.0799	2.0411	0.9772	4.4498	3.9968
N7	2.4802	2.8359	3.4794	1.4456	2.4303	3.6687		3.7427	2.0842	2.6649	2.6450	3.9356	1.0232	1.0245
H8	1.8862	0.9803	2.3060	3.2099	4.3369	4.5944	3.7427		3.5364	4.5115	5.2555	4.0816	3.5394	3.8699
H9	2.1156	2.6636	3.0580	1.1065	2.1353	2.6485	2.0842	3.5364		3.0538	2.4434	3.0176	2.3700	2.9578
H10	2.7334	3.9408	2.7617	2.1445	1.1107	2.0799	2.6649	4.5115	3.0538		1.7896	2.2690	3.6365	2.4957
H11	3.4038	4.4746	3.8097	2.1295	1.1014	2.0411	2.6450	5.2555	2.4434	1.7896		2.8369	3.5618	3.0337
H12	2.4837	3.7696	1.9511	2.6272	1.9244	0.9772	3.9356	4.0816	3.0176	2.2690	2.8369		4.6488	4.1303
H13	2.7651	2.6166	3.9091	2.0598	3.3370	4.4498	1.0232	3.5394	2.3700	3.6365	3.5618	4.6488		1.6627
H14	2.7109	3.1109	3.4968	2.0576	2.7021	3.9968	1.0245	3.8699	2.9578	2.4957	3.0337	4.1303	1.6627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.705	C1	C4	C5	108.406
C1	C4	N7	114.003	C1	C4	H9	106.815
O2	C1	O3	123.206	O2	C1	C4	111.825
O3	C1	C4	124.957	C4	C5	O6	111.615
C4	C5	H10	108.671	C4	C5	H11	108.050
C4	N7	H13	111.955	C4	N7	H14	111.681
C5	C4	N7	110.437	C5	C4	H9	108.204
C5	O6	H12	106.873	O6	C5	H10	111.478
O6	C5	H11	108.904	N7	C4	H9	108.772
H10	C5	H11	107.998	H13	N7	H14	108.581

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: LSDA/6-31+G**

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	0.420
2	O	-0.397
3	O	-0.450
4	C	-0.357
5	C	-0.166
6	O	-0.463
7	N	-0.580
8	H	0.384
9	H	0.237
10	H	0.158
11	H	0.198
12	H	0.371
13	H	0.324
14	H	0.320

	x	y	z	Total
	3.945	0.537	0.691	4.041
CHELPG
AIM
ESP

	x	y	z
x	9.806	0.024	0.135
y	0.024	9.509	0.039
z	0.135	0.039	7.057

<r²>	212.757
(<r²>)^1/2	14.586

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)