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	hartrees
Energy at 0K	-399.116472
Energy at 298.15K	-399.126425
HF Energy	-399.116472
Nuclear repulsion energy	324.985481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3773	3642	53.77
2	A	3732	3602	70.67
3	A	3588	3464	5.75
4	A	3501	3379	2.33
5	A	3116	3008	17.40
6	A	3058	2952	13.12
7	A	2998	2894	45.50
8	A	1788	1726	281.12
9	A	1665	1608	35.87
10	A	1503	1451	4.65
11	A	1429	1380	27.54
12	A	1404	1355	4.68
13	A	1389	1341	18.18
14	A	1377	1329	31.43
15	A	1314	1269	11.48
16	A	1247	1204	19.12
17	A	1187	1146	8.58
18	A	1152	1112	223.75
19	A	1116	1077	49.99
20	A	1074	1037	107.56
21	A	1024	988	33.53
22	A	993	958	1.00
23	A	844	815	137.15
24	A	808	780	70.66
25	A	741	715	22.09
26	A	623	601	90.10
27	A	587	567	23.48
28	A	526	508	197.72
29	A	504	487	17.84
30	A	451	435	9.15
31	A	293	283	5.13
32	A	285	276	24.32
33	A	272	262	17.01
34	A	208	200	2.11
35	A	152	147	4.91
36	A	39	38	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	-0.532	0.012
O2	2.073	-0.329	-0.385
O3	0.449	-1.543	0.573
C4	-0.097	0.669	-0.305
C5	-1.527	0.419	0.188
O6	-2.125	-0.720	-0.393
N7	0.404	1.934	0.229
H8	2.593	-1.114	-0.155
H9	-0.133	0.751	-1.395
H10	-1.523	0.359	1.285
H11	-2.127	1.284	-0.093
H12	-1.683	-1.500	-0.037
H13	1.296	2.190	-0.176
H14	0.513	1.901	1.236

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3475	1.2084	1.5330	2.5214	2.9603	2.5074	1.8913	2.1215	2.7964	3.4470	2.6665	2.7731	2.7393
O2	1.3475		2.2421	2.3895	3.7214	4.2164	2.8778	0.9691	2.6561	4.0244	4.5082	3.9497	2.6444	3.1677
O3	1.2084	2.2421		2.4419	2.8113	2.8703	3.4942	2.3045	3.0785	2.8316	3.8820	2.2183	3.9002	3.5080
C4	1.5330	2.3895	2.4419		1.5338	2.4605	1.4612	3.2305	1.0940	2.1587	2.1318	2.7007	2.0658	2.0651
C5	2.5214	3.7214	2.8113	1.5338		1.4116	2.4551	4.4096	2.1358	1.0984	1.0892	1.9380	3.3523	2.7309
O6	2.9603	4.2164	2.8703	2.4605	1.4116		3.7187	4.7409	2.6720	2.0839	2.0261	0.9644	4.4965	4.0603
N7	2.5074	2.8778	3.4942	1.4612	2.4551	3.7187		3.7719	2.0796	2.7038	2.6330	4.0271	1.0120	1.0138
H8	1.8913	0.9691	2.3045	3.2305	4.4096	4.7409	3.7719		3.5284	4.6034	5.2943	4.2954	3.5493	3.9182
H9	2.1215	2.6561	3.0785	1.0940	2.1358	2.6720	2.0796	3.5284		3.0448	2.4402	3.0522	2.3659	2.9436
H10	2.7964	4.0244	2.8316	2.1587	1.0984	2.0839	2.7038	4.6034	3.0448		1.7656	2.2867	3.6651	2.5547
H11	3.4470	4.5082	3.8820	2.1318	1.0892	2.0261	2.6330	5.2943	2.4402	1.7656		2.8191	3.5415	3.0195
H12	2.6665	3.9497	2.2183	2.7007	1.9380	0.9644	4.0271	4.2954	3.0522	2.2867	2.8191		4.7441	4.2438
H13	2.7731	2.6444	3.9002	2.0658	3.3523	4.4965	1.0120	3.5493	2.3659	3.6651	3.5415	4.7441		1.6403
H14	2.7393	3.1677	3.5080	2.0651	2.7309	4.0603	1.0138	3.9182	2.9436	2.5547	3.0195	4.2438	1.6403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.349	C1	C4	C5	110.600
C1	C4	N7	113.712	C1	C4	H9	106.522
O2	C1	O3	122.524	O2	C1	C4	111.939
O3	C1	C4	125.520	C4	C5	O6	113.239
C4	C5	H10	109.069	C4	C5	H11	107.510
C4	N7	H13	112.006	C4	N7	H14	111.829
C5	C4	N7	110.089	C5	C4	H9	107.554
C5	O6	H12	107.824	O6	C5	H10	111.637
O6	C5	H11	107.522	N7	C4	H9	108.090
H10	C5	H11	107.620	H13	N7	H14	108.131

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3LYP/TZVP

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	0.169
2	O	-0.279
3	O	-0.335
4	C	-0.056
5	C	-0.109
6	O	-0.377
7	N	-0.408
8	H	0.291
9	H	0.161
10	H	0.102
11	H	0.143
12	H	0.283
13	H	0.218
14	H	0.197

	x	y	z	Total
	3.019	0.641	0.666	3.157
CHELPG
AIM
ESP

	x	y	z
x	8.603	0.041	-0.303
y	0.041	8.598	-0.255
z	-0.303	-0.255	6.715

<r²>	216.555
(<r²>)^1/2	14.716

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)