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	hartrees
Energy at 0K	-397.605611
Energy at 298.15K	-397.615937
HF Energy	-396.715193
Nuclear repulsion energy	327.705829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3960	3658	75.82
2	A	3908	3610	106.78
3	A	3755	3468	7.32
4	A	3659	3379	2.62
5	A	3276	3026	22.36
6	A	3210	2965	12.07
7	A	3156	2915	47.53
8	A	1953	1804	294.32
9	A	1787	1651	43.10
10	A	1617	1494	2.43
11	A	1534	1417	34.07
12	A	1515	1400	46.67
13	A	1489	1376	57.72
14	A	1472	1359	6.43
15	A	1412	1305	16.01
16	A	1327	1226	28.31
17	A	1280	1182	95.56
18	A	1259	1163	149.91
19	A	1217	1124	8.63
20	A	1189	1098	117.61
21	A	1107	1022	43.52
22	A	1063	981	1.42
23	A	953	881	215.05
24	A	871	805	25.99
25	A	794	733	35.42
26	A	665	614	121.40
27	A	618	571	13.78
28	A	565	522	250.06
29	A	543	501	12.66
30	A	471	435	6.71
31	A	321	296	10.18
32	A	311	287	25.89
33	A	286	264	24.88
34	A	230	212	1.93
35	A	180	167	3.55
36	A	40	37	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.775	-0.537	0.004
O2	2.048	-0.337	-0.352
O3	0.403	-1.550	0.534
C4	-0.091	0.669	-0.311
C5	-1.509	0.444	0.191
O6	-2.094	-0.695	-0.377
N7	0.434	1.909	0.224
H8	2.545	-1.130	-0.122
H9	-0.127	0.753	-1.396
H10	-1.502	0.393	1.282
H11	-2.104	1.302	-0.100
H12	-1.647	-1.458	-0.007
H13	1.330	2.127	-0.182
H14	0.558	1.849	1.223

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3366	1.2028	1.5180	2.4928	2.8987	2.4801	1.8703	2.1066	2.7726	3.4184	2.5911	2.7279	2.6882
O2	1.3366		2.2283	2.3643	3.6816	4.1575	2.8252	0.9638	2.6469	3.9759	4.4710	3.8765	2.5721	3.0786
O3	1.2028	2.2283		2.4255	2.7837	2.7922	3.4740	2.2792	3.0516	2.8226	3.8502	2.1215	3.8599	3.4718
C4	1.5180	2.3643	2.4255		1.5201	2.4234	1.4496	3.1969	1.0888	2.1457	2.1206	2.6522	2.0408	2.0413
C5	2.4928	3.6816	2.7837	1.5201		1.4001	2.4338	4.3594	2.1267	1.0927	1.0843	1.9170	3.3214	2.7037
O6	2.8987	4.1575	2.7922	2.4234	1.4001		3.6786	4.6660	2.6467	2.0703	2.0160	0.9593	4.4412	4.0074
N7	2.4801	2.8252	3.4740	1.4496	2.4338	3.6786		3.7165	2.0674	2.6773	2.6297	3.9651	1.0073	1.0088
H8	1.8703	0.9638	2.2792	3.1969	4.3594	4.6660	3.7165		3.5079	4.5464	5.2467	4.2057	3.4769	3.8248
H9	2.1066	2.6469	3.0516	1.0888	2.1267	2.6467	2.0674	3.5079		3.0321	2.4274	3.0217	2.3418	2.9201
H10	2.7726	3.9759	2.8226	2.1457	1.0927	2.0703	2.6773	4.5464	3.0321		1.7599	2.2604	3.6292	2.5230
H11	3.4184	4.4710	3.8502	2.1206	1.0843	2.0160	2.6297	5.2467	2.4274	1.7599		2.7995	3.5328	3.0222
H12	2.5911	3.8765	2.1215	2.6522	1.9170	0.9593	3.9651	4.2057	3.0217	2.2604	2.7995		4.6633	4.1601
H13	2.7279	2.5721	3.8599	2.0408	3.3214	4.4412	1.0073	3.4769	2.3418	3.6292	3.5328	4.6633		1.6271
H14	2.6882	3.0786	3.4718	2.0413	2.7037	4.0074	1.0088	3.8248	2.9201	2.5230	3.0222	4.1601	1.6271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.677	C1	C4	C5	110.271
C1	C4	N7	113.359	C1	C4	H9	106.660
O2	C1	O3	122.592	O2	C1	C4	111.674
O3	C1	C4	125.714	C4	C5	O6	112.103
C4	C5	H10	109.320	C4	C5	H11	107.850
C4	N7	H13	111.048	C4	N7	H14	110.994
C5	C4	N7	110.056	C5	C4	H9	108.067
C5	O6	H12	107.200	O6	C5	H10	111.706
O6	C5	H11	107.800	N7	C4	H9	108.221
H10	C5	H11	107.887	H13	N7	H14	107.614

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

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

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)