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	hartrees
Energy at 0K	-398.537320
Energy at 298.15K	-398.547287
HF Energy	-398.537320
Nuclear repulsion energy	324.072696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3559	3539	34.53
2	A	3509	3489	146.23
3	A	3456	3436	1.17
4	A	3377	3357	0.28
5	A	3026	3009	25.19
6	A	2960	2942	12.91
7	A	2851	2834	83.05
8	A	1733	1723	207.30
9	A	1602	1593	25.50
10	A	1435	1426	5.80
11	A	1421	1413	63.71
12	A	1337	1329	36.99
13	A	1331	1323	12.36
14	A	1317	1310	30.02
15	A	1262	1254	10.33
16	A	1189	1182	2.58
17	A	1170	1163	13.81
18	A	1146	1139	128.33
19	A	1121	1115	79.95
20	A	1078	1072	101.54
21	A	1000	994	34.85
22	A	961	956	2.22
23	A	878	873	150.07
24	A	783	778	25.50
25	A	722	718	36.74
26	A	645	642	56.67
27	A	604	600	145.29
28	A	551	548	2.27
29	A	528	525	48.83
30	A	404	402	7.51
31	A	311	309	2.76
32	A	296	294	8.35
33	A	240	239	9.90
34	A	222	221	24.83
35	A	165	164	1.16
36	A	44	44	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.779	-0.549	0.001
O2	2.069	-0.347	-0.361
O3	0.391	-1.573	0.544
C4	-0.087	0.682	-0.311
C5	-1.520	0.447	0.194
O6	-2.119	-0.691	-0.387
N7	0.446	1.934	0.227
H8	2.557	-1.161	-0.115
H9	-0.126	0.770	-1.417
H10	-1.497	0.389	1.309
H11	-2.126	1.330	-0.083
H12	-1.635	-1.454	-0.019
H13	1.362	2.145	-0.182
H14	0.578	1.859	1.242

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3550	1.2224	1.5370	2.5129	2.9279	2.5156	1.8837	2.1380	2.7885	3.4610	2.5781	2.7628	2.7171
O2	1.3550		2.2668	2.3898	3.7176	4.2031	2.8606	0.9800	2.6808	4.0065	4.5268	3.8812	2.5969	3.1082
O3	1.2224	2.2668		2.4582	2.8022	2.8189	3.5216	2.3013	3.0992	2.8286	3.8929	2.1060	3.9108	3.5074
C4	1.5370	2.3898	2.4582		1.5373	2.4541	1.4633	3.2287	1.1107	2.1675	2.1518	2.6538	2.0635	2.0592
C5	2.5129	3.7176	2.8022	1.5373		1.4114	2.4656	4.3932	2.1546	1.1166	1.1065	1.9159	3.3664	2.7380
O6	2.9279	4.2031	2.8189	2.4541	1.4114		3.7219	4.7078	2.6777	2.1050	2.0440	0.9756	4.4955	4.0544
N7	2.5156	2.8606	3.5216	1.4633	2.4656	3.7219		3.7618	2.0940	2.7083	2.6604	3.9837	1.0250	1.0266
H8	1.8837	0.9800	2.3013	3.2287	4.3932	4.7078	3.7618		3.5532	4.5684	5.3044	4.2031	3.5161	3.8575
H9	2.1380	2.6808	3.0992	1.1107	2.1546	2.6777	2.0940	3.5532		3.0751	2.4681	3.0295	2.3732	2.9589
H10	2.7885	4.0065	2.8286	2.1675	1.1166	2.1050	2.7083	4.5684	3.0751		1.7937	2.2759	3.6719	2.5443
H11	3.4610	4.5268	3.8929	2.1518	1.1065	2.0440	2.6604	5.3044	2.4681	1.7937		2.8276	3.5836	3.0578
H12	2.5781	3.8812	2.1060	2.6538	1.9159	0.9756	3.9837	4.2031	3.0295	2.2759	2.8276		4.6864	4.1792
H13	2.7628	2.5969	3.9108	2.0635	3.3664	4.4955	1.0250	3.5161	2.3732	3.6719	3.5836	4.6864		1.6506
H14	2.7171	3.1082	3.5074	2.0592	2.7380	4.0544	1.0266	3.8575	2.9589	2.5443	3.0578	4.1792	1.6506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.443	C1	C4	C5	109.647
C1	C4	N7	113.931	C1	C4	H9	106.592
O2	C1	O3	123.084	O2	C1	C4	111.292
O3	C1	C4	125.580	C4	C5	O6	112.596
C4	C5	H10	108.475	C4	C5	H11	107.841
C4	N7	H13	110.822	C4	N7	H14	110.362
C5	C4	N7	110.485	C5	C4	H9	107.822
C5	O6	H12	105.306	O6	C5	H10	112.218
O6	C5	H11	107.930	N7	C4	H9	108.107
H10	C5	H11	107.571	H13	N7	H14	107.131

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.171
2	O	-0.139
3	O	-0.239
4	C	-0.119
5	C	0.152
6	O	-0.245
7	N	-0.131
8	H	0.153
9	H	0.062
10	H	0.002
11	H	0.036
12	H	0.133
13	H	0.085
14	H	0.079

	x	y	z	Total
	3.486	0.322	0.600	3.552
CHELPG
AIM
ESP

	x	y	z
x	8.739	0.080	0.109
y	0.080	8.015	0.066
z	0.109	0.066	5.899

<r²>	217.270
(<r²>)^1/2	14.740

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)