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	hartrees
Energy at 0K	-396.597335
Energy at 298.15K	-396.607375
HF Energy	-396.597335
Nuclear repulsion energy	324.309346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3554	3410	2.61
2	A	3513	3370	26.75
3	A	3456	3315	0.51
4	A	3390	3253	97.11
5	A	3148	3021	23.22
6	A	3082	2957	6.48
7	A	2973	2853	72.89
8	A	1736	1665	157.71
9	A	1726	1656	15.97
10	A	1569	1505	0.74
11	A	1482	1422	93.22
12	A	1407	1350	8.28
13	A	1396	1339	20.72
14	A	1387	1331	34.75
15	A	1340	1286	10.86
16	A	1255	1204	17.16
17	A	1203	1154	4.86
18	A	1165	1118	14.11
19	A	1128	1083	211.30
20	A	1050	1008	100.39
21	A	1038	996	36.63
22	A	973	933	9.49
23	A	806	773	34.98
24	A	730	700	63.49
25	A	718	689	265.47
26	A	680	652	156.09
27	A	656	630	163.33
28	A	562	539	4.44
29	A	536	515	57.69
30	A	408	392	10.11
31	A	315	302	3.15
32	A	289	278	8.70
33	A	250	240	5.54
34	A	226	217	51.60
35	A	172	165	1.04
36	A	55	53	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.725	-0.578	0.005
O2	2.040	-0.445	-0.335
O3	0.258	-1.583	0.532
C4	-0.051	0.693	-0.322
C5	-1.479	0.523	0.194
O6	-2.112	-0.626	-0.381
N7	0.557	1.917	0.218
H8	2.549	-1.265	-0.113
H9	-0.087	0.776	-1.414
H10	-1.437	0.484	1.296
H11	-2.041	1.415	-0.089
H12	-1.664	-1.426	-0.017
H13	1.464	2.121	-0.209
H14	0.655	1.886	1.237

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3649	1.2275	1.5241	2.4700	2.8632	2.5091	1.9530	2.1225	2.7325	3.4096	2.5354	2.8060	2.7558
O2	1.3649		2.2850	2.3806	3.6874	4.1562	2.8429	0.9901	2.6797	3.9511	4.4912	3.8453	2.6326	3.1345
O3	1.2275	2.2850		2.4507	2.7507	2.7145	3.5268	2.4010	3.0779	2.7803	3.8287	2.0058	3.9650	3.5626
C4	1.5241	2.3806	2.4507		1.5274	2.4478	1.4691	3.2613	1.0965	2.1403	2.1292	2.6810	2.0847	2.0857
C5	2.4700	3.6874	2.7507	1.5274		1.4322	2.4676	4.4171	2.1415	1.1037	1.0917	1.9690	3.3727	2.7384
O6	2.8632	4.1562	2.7145	2.4478	1.4322		3.7349	4.7122	2.6707	2.1214	2.0629	0.9865	4.5125	4.0724
N7	2.5091	2.8429	3.5268	1.4691	2.4676	3.7349		3.7681	2.0930	2.6818	2.6636	4.0208	1.0226	1.0241
H8	1.9530	0.9901	2.4010	3.2613	4.4171	4.7122	3.7681		3.5787	4.5749	5.3146	4.2177	3.5563	3.9166
H9	2.1225	2.6797	3.0779	1.0965	2.1415	2.6707	2.0930	3.5787		3.0418	2.4454	3.0479	2.3809	2.9685
H10	2.7325	3.9511	2.7803	2.1403	1.1037	2.1214	2.6818	4.5749	3.0418		1.7748	2.3290	3.6549	2.5189
H11	3.4096	4.4912	3.8287	2.1292	1.0917	2.0629	2.6636	5.3146	2.4454	1.7748		2.8668	3.5770	3.0406
H12	2.5354	3.8453	2.0058	2.6810	1.9690	0.9865	4.0208	4.2177	3.0479	2.3290	2.8668		4.7334	4.2336
H13	2.8060	2.6326	3.9650	2.0847	3.3727	4.5125	1.0226	3.5563	2.3809	3.6549	3.5770	4.7334		1.6731
H14	2.7558	3.1345	3.5626	2.0857	2.7384	4.0724	1.0241	3.9166	2.9685	2.5189	3.0406	4.2336	1.6731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	111.052	C1	C4	C5	108.084
C1	C4	N7	113.904	C1	C4	H9	107.048
O2	C1	O3	123.547	O2	C1	C4	110.860
O3	C1	C4	125.570	C4	C5	O6	111.558
C4	C5	H10	107.787	C4	C5	H11	107.610
C4	N7	H13	112.338	C4	N7	H14	112.332
C5	C4	N7	110.857	C5	C4	H9	108.285
C5	O6	H12	107.568	O6	C5	H10	112.916
O6	C5	H11	108.894	N7	C4	H9	108.463
H10	C5	H11	107.881	H13	N7	H14	109.666

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3PW91/3-21G*

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	0.665
2	O	-0.564
3	O	-0.503
4	C	-0.252
5	C	-0.138
6	O	-0.583
7	N	-0.678
8	H	0.384
9	H	0.289
10	H	0.181
11	H	0.250
12	H	0.360
13	H	0.300
14	H	0.288

	x	y	z	Total
	4.146	0.085	0.729	4.211
CHELPG
AIM
ESP

	x	y	z
x	7.267	0.230	0.148
y	0.230	6.780	0.050
z	0.148	0.050	4.721

<r²>	216.070
(<r²>)^1/2	14.699

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)