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	hartrees
Energy at 0K	-398.953326
Energy at 298.15K	-398.963470
HF Energy	-398.953326
Nuclear repulsion energy	326.411987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3863	3695	76.62
2	A	3835	3668	89.33
3	A	3633	3475	4.97
4	A	3545	3391	1.33
5	A	3132	2995	21.68
6	A	3066	2933	13.75
7	A	2993	2862	59.37
8	A	1840	1760	277.57
9	A	1679	1606	39.12
10	A	1515	1449	3.49
11	A	1453	1390	40.29
12	A	1412	1351	5.60
13	A	1402	1341	76.49
14	A	1390	1329	14.09
15	A	1333	1275	8.94
16	A	1254	1199	14.33
17	A	1215	1162	29.24
18	A	1197	1145	198.90
19	A	1161	1111	27.02
20	A	1126	1077	114.59
21	A	1044	998	34.34
22	A	1011	967	0.20
23	A	882	844	173.92
24	A	825	789	43.61
25	A	753	721	31.29
26	A	638	610	100.95
27	A	583	558	12.32
28	A	561	537	202.67
29	A	532	509	16.26
30	A	442	423	7.65
31	A	315	302	6.80
32	A	305	292	11.77
33	A	266	254	28.93
34	A	228	218	4.83
35	A	168	160	2.86
36	A	38	36	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.782	-0.542	-0.001
O2	2.059	-0.335	-0.353
O3	0.413	-1.556	0.536
C4	-0.092	0.671	-0.311
C5	-1.515	0.437	0.196
O6	-2.113	-0.694	-0.378
N7	0.433	1.919	0.222
H8	2.555	-1.126	-0.117
H9	-0.134	0.754	-1.402
H10	-1.497	0.376	1.294
H11	-2.111	1.308	-0.081
H12	-1.655	-1.458	-0.021
H13	1.330	2.145	-0.187
H14	0.556	1.862	1.226

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3401	1.2049	1.5269	2.5053	2.9241	2.4957	1.8701	2.1175	2.7781	3.4352	2.6044	2.7491	2.7090
O2	1.3401		2.2333	2.3745	3.6973	4.1875	2.8379	0.9635	2.6638	3.9830	4.4900	3.8945	2.5907	3.0955
O3	1.2049	2.2333		2.4351	2.7943	2.8217	3.4887	2.2799	3.0647	2.8211	3.8670	2.1448	3.8809	3.4897
C4	1.5269	2.3745	2.4351		1.5285	2.4401	1.4554	3.2053	1.0949	2.1533	2.1298	2.6573	2.0521	2.0499
C5	2.5053	3.6973	2.7943	1.5285		1.4030	2.4477	4.3715	2.1351	1.1000	1.0904	1.9134	3.3401	2.7166
O6	2.9241	4.1875	2.8217	2.4401	1.4030		3.6979	4.6957	2.6577	2.0789	2.0240	0.9595	4.4671	4.0291
N7	2.4957	2.8379	3.4887	1.4554	2.4477	3.6979		3.7270	2.0775	2.6932	2.6343	3.9784	1.0113	1.0131
H8	1.8701	0.9635	2.2799	3.2053	4.3715	4.6957	3.7270		3.5244	4.5465	5.2631	4.2248	3.4944	3.8383
H9	2.1175	2.6638	3.0647	1.0949	2.1351	2.6577	2.0775	3.5244		3.0441	2.4409	3.0194	2.3564	2.9344
H10	2.7781	3.9830	2.8211	2.1533	1.1000	2.0789	2.6932	4.5465	3.0441		1.7703	2.2630	3.6489	2.5349
H11	3.4352	4.4900	3.8670	2.1298	1.0904	2.0240	2.6343	5.2631	2.4409	1.7703		2.8039	3.5429	3.0214
H12	2.6044	3.8945	2.1448	2.6573	1.9134	0.9595	3.9784	4.2248	3.0194	2.2630	2.8039		4.6825	4.1798
H13	2.7491	2.5907	3.8809	2.0521	3.3401	4.4671	1.0113	3.4944	2.3564	3.6489	3.5429	4.6825		1.6366
H14	2.7090	3.0955	3.4897	2.0499	2.7166	4.0291	1.0131	3.8383	2.9344	2.5349	3.0214	4.1798	1.6366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.417	C1	C4	C5	110.163
C1	C4	N7	113.594	C1	C4	H9	106.569
O2	C1	O3	122.602	O2	C1	C4	111.666
O3	C1	C4	125.683	C4	C5	O6	112.616
C4	C5	H10	108.921	C4	C5	H11	107.648
C4	N7	H13	111.314	C4	N7	H14	111.020
C5	C4	N7	110.203	C5	C4	H9	107.805
C5	O6	H12	106.664	O6	C5	H10	111.744
O6	C5	H11	107.875	N7	C4	H9	108.268
H10	C5	H11	107.842	H13	N7	H14	107.883

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: wB97X-D/6-311G**

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	0.388
2	O	-0.332
3	O	-0.365
4	C	-0.183
5	C	0.010
6	O	-0.397
7	N	-0.451
8	H	0.269
9	H	0.170
10	H	0.094
11	H	0.134
12	H	0.249
13	H	0.216
14	H	0.198

	x	y	z	Total
	3.371	0.417	0.707	3.469
CHELPG
AIM
ESP

	x	y	z
x	7.970	0.172	-0.171
y	0.172	7.754	-0.123
z	-0.171	-0.123	5.911

<r²>	215.505
(<r²>)^1/2	14.680

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)