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	hartrees
Energy at 0K	-396.295409
Energy at 298.15K	-396.305314
HF Energy	-396.295409
Nuclear repulsion energy	322.088031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3409	3378	0.12
2	A	3330	3300	8.82
3	A	3313	3283	0.65
4	A	3168	3140	88.38
5	A	3059	3031	33.08
6	A	3003	2976	6.94
7	A	2864	2838	85.51
8	A	1682	1667	40.58
9	A	1656	1641	93.81
10	A	1523	1509	0.98
11	A	1459	1445	111.41
12	A	1364	1352	6.50
13	A	1351	1339	14.87
14	A	1338	1326	21.16
15	A	1296	1284	10.31
16	A	1215	1204	15.46
17	A	1167	1156	5.67
18	A	1130	1120	5.98
19	A	1076	1066	180.47
20	A	1016	1007	127.64
21	A	1003	993	12.91
22	A	935	926	5.87
23	A	777	770	38.64
24	A	721	714	224.93
25	A	706	700	106.55
26	A	685	678	104.52
27	A	644	638	129.73
28	A	541	536	7.31
29	A	518	513	53.55
30	A	394	391	10.01
31	A	302	300	1.69
32	A	284	281	10.48
33	A	249	246	4.09
34	A	219	217	48.55
35	A	167	165	1.08
36	A	56	56	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.730	-0.581	0.006
O2	2.051	-0.441	-0.348
O3	0.264	-1.591	0.546
C4	-0.052	0.697	-0.320
C5	-1.488	0.519	0.195
O6	-2.122	-0.630	-0.391
N7	0.554	1.928	0.223
H8	2.556	-1.272	-0.119
H9	-0.088	0.784	-1.420
H10	-1.442	0.473	1.306
H11	-2.055	1.418	-0.082
H12	-1.659	-1.430	-0.022
H13	1.471	2.126	-0.203
H14	0.657	1.884	1.248

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3738	1.2371	1.5337	2.4829	2.8803	2.5245	1.9559	2.1367	2.7428	3.4300	2.5364	2.8136	2.7614
O2	1.3738		2.3053	2.3915	3.7062	4.1771	2.8601	0.9988	2.6881	3.9715	4.5153	3.8533	2.6355	3.1459
O3	1.2371	2.3053		2.4671	2.7643	2.7374	3.5461	2.4080	3.1031	2.7840	3.8508	2.0115	3.9790	3.5675
C4	1.5337	2.3915	2.4671		1.5355	2.4597	1.4755	3.2743	1.1039	2.1508	2.1422	2.6827	2.0915	2.0909
C5	2.4829	3.7062	2.7643	1.5355		1.4373	2.4810	4.4335	2.1534	1.1122	1.0993	1.9683	3.3903	2.7522
O6	2.8803	4.1771	2.7374	2.4597	1.4373		3.7525	4.7296	2.6818	2.1351	2.0723	0.9952	4.5319	4.0907
N7	2.5245	2.8601	3.5461	1.4755	2.4810	3.7525		3.7902	2.1024	2.6972	2.6762	4.0293	1.0301	1.0316
H8	1.9559	0.9988	2.4080	3.2743	4.4335	4.7296	3.7902		3.5933	4.5894	5.3388	4.2194	3.5675	3.9287
H9	2.1367	2.6881	3.1031	1.1039	2.1534	2.6818	2.1024	3.5933		3.0592	2.4619	3.0534	2.3903	2.9809
H10	2.7428	3.9715	2.7840	2.1508	1.1122	2.1351	2.6972	4.5894	3.0592		1.7874	2.3307	3.6735	2.5306
H11	3.4300	4.5153	3.8508	2.1422	1.0993	2.0723	2.6762	5.3388	2.4619	1.7874		2.8761	3.5988	3.0573
H12	2.5364	3.8533	2.0115	2.6827	1.9683	0.9952	4.0293	4.2194	3.0534	2.3307	2.8761		4.7407	4.2385
H13	2.8136	2.6355	3.9790	2.0915	3.3903	4.5319	1.0301	3.5675	2.3903	3.6735	3.5988	4.7407		1.6809
H14	2.7614	3.1459	3.5675	2.0909	2.7522	4.0907	1.0316	3.9287	2.9809	2.5306	3.0573	4.2385	1.6809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	110.039	C1	C4	C5	107.993
C1	C4	N7	114.040	C1	C4	H9	107.086
O2	C1	O3	123.913	O2	C1	C4	110.555
O3	C1	C4	125.503	C4	C5	O6	111.622
C4	C5	H10	107.568	C4	C5	H11	107.638
C4	N7	H13	111.943	C4	N7	H14	111.799
C5	C4	N7	110.953	C5	C4	H9	108.233
C5	O6	H12	106.610	O6	C5	H10	113.127
O6	C5	H11	108.836	N7	C4	H9	108.328
H10	C5	H11	107.845	H13	N7	H14	109.235

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: PBEPBE/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	0.590
2	O	-0.507
3	O	-0.458
4	C	-0.248
5	C	-0.152
6	O	-0.534
7	N	-0.629
8	H	0.363
9	H	0.275
10	H	0.170
11	H	0.239
12	H	0.335
13	H	0.283
14	H	0.273

	x	y	z	Total
	4.106	-0.132	0.691	4.166
CHELPG
AIM
ESP

	x	y	z
x	7.935	0.131	0.203
y	0.131	7.195	0.071
z	0.203	0.071	4.911

<r²>	218.144
(<r²>)^1/2	14.770

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)