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	hartrees
Energy at 0K	-398.886210
Energy at 298.15K	-398.895987
HF Energy	-398.886210
Nuclear repulsion energy	324.247751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3647	39.77
2	A	3655	3603	43.34
3	A	3513	3463	1.58
4	A	3423	3375	0.90
5	A	3052	3010	24.55
6	A	3009	2967	16.37
7	A	2933	2892	52.72
8	A	1737	1713	249.88
9	A	1629	1606	26.77
10	A	1467	1446	3.53
11	A	1397	1378	42.29
12	A	1370	1350	1.06
13	A	1356	1337	15.53
14	A	1347	1328	22.18
15	A	1282	1264	7.53
16	A	1220	1203	15.97
17	A	1158	1142	2.30
18	A	1111	1095	172.79
19	A	1083	1068	102.23
20	A	1043	1029	98.89
21	A	995	981	28.48
22	A	969	955	2.12
23	A	849	837	162.45
24	A	796	785	14.34
25	A	725	715	19.68
26	A	614	606	76.38
27	A	580	572	14.34
28	A	503	496	138.27
29	A	485	478	38.77
30	A	444	438	9.87
31	A	279	275	3.29
32	A	276	272	25.85
33	A	262	258	10.11
34	A	197	194	1.55
35	A	136	134	4.37
36	A	35	35	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.809	-0.487	0.030
O2	2.040	-0.333	-0.534
O3	0.542	-1.426	0.755
C4	-0.120	0.676	-0.318
C5	-1.555	0.374	0.131
O6	-2.064	-0.827	-0.430
N7	0.327	1.940	0.285
H8	2.577	-1.084	-0.228
H9	-0.107	0.796	-1.407
H10	-1.588	0.351	1.232
H11	-2.196	1.191	-0.209
H12	-1.573	-1.546	-0.009
H13	1.251	2.184	-0.058
H14	0.407	1.829	1.294

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3626	1.2158	1.5288	2.5180	2.9298	2.4870	1.8834	2.1335	2.8097	3.4504	2.6069	2.7091	2.6688
O2	1.3626		2.2584	2.3937	3.7234	4.1352	2.9609	0.9727	2.5780	4.0925	4.5135	3.8467	2.6803	3.2677
O3	1.2158	2.2584		2.4509	2.8329	2.9250	3.4045	2.2856	3.1675	2.8145	3.9082	2.2516	3.7677	3.3017
C4	1.5288	2.3937	2.4509		1.5332	2.4594	1.4703	3.2215	1.0956	2.1595	2.1417	2.6725	2.0556	2.0514
C5	2.5180	3.7234	2.8329	1.5332		1.4199	2.4526	4.3960	2.1540	1.1016	1.0928	1.9259	3.3446	2.7055
O6	2.9298	4.1352	2.9250	2.4594	1.4199		3.7258	4.6527	2.7238	2.0915	2.0343	0.9679	4.4942	4.0167
N7	2.4870	2.9609	3.4045	1.4703	2.4526	3.7258		3.8031	2.0883	2.6622	2.6778	3.9808	1.0157	1.0177
H8	1.8834	0.9727	2.2856	3.2215	4.3960	4.6527	3.8031		3.4826	4.6408	5.2874	4.1807	3.5307	3.9376
H9	2.1335	2.5780	3.1675	1.0956	2.1540	2.7238	2.0883	3.4826		3.0589	2.4407	3.0965	2.3654	2.9373
H10	2.8097	4.0925	2.8145	2.1595	1.1016	2.0915	2.6622	4.6408	3.0589		1.7749	2.2675	3.6175	2.4842
H11	3.4504	4.5135	3.9082	2.1417	1.0928	2.0343	2.6778	5.2874	2.4407	1.7749		2.8149	3.5908	3.0730
H12	2.6069	3.8467	2.2516	2.6725	1.9259	0.9679	3.9808	4.1807	3.0965	2.2675	2.8149		4.6792	4.1247
H13	2.7091	2.6803	3.7677	2.0556	3.3446	4.4942	1.0157	3.5307	2.3654	3.6175	3.5908	4.6792		1.6322
H14	2.6688	3.2677	3.3017	2.0514	2.7055	4.0167	1.0177	3.9376	2.9373	2.4842	3.0730	4.1247	1.6322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.374	C1	C4	C5	110.639
C1	C4	N7	113.660	C1	C4	H9	106.673
O2	C1	O3	122.690	O2	C1	C4	111.476
O3	C1	C4	125.787	C4	C5	O6	113.165
C4	C5	H10	108.718	C4	C5	H11	107.591
C4	N7	H13	111.263	C4	N7	H14	110.755
C5	C4	N7	109.948	C5	C4	H9	107.605
C5	O6	H12	106.716	O6	C5	H10	111.979
O6	C5	H11	107.506	N7	C4	H9	108.056
H10	C5	H11	107.641	H13	N7	H14	107.538

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B97D3/cc-pVTZ

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	0.248
2	O	-0.244
3	O	-0.313
4	C	0.013
5	C	0.049
6	O	-0.347
7	N	-0.295
8	H	0.210
9	H	0.090
10	H	0.040
11	H	0.087
12	H	0.210
13	H	0.132
14	H	0.123

	x	y	z	Total
	2.738	0.650	0.479	2.855
CHELPG
AIM
ESP

	x	y	z
x	9.118	-0.123	-0.331
y	-0.123	8.965	-0.200
z	-0.331	-0.200	7.025

<r²>	215.907
(<r²>)^1/2	14.694

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)