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	hartrees
Energy at 0K	-399.034418
Energy at 298.15K	-399.044266
HF Energy	-399.034418
Nuclear repulsion energy	324.408479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3712	3591	52.62
2	A	3691	3570	65.26
3	A	3546	3430	2.71
4	A	3455	3342	1.23
5	A	3119	3017	20.81
6	A	3062	2962	14.12
7	A	2993	2895	50.77
8	A	1760	1703	267.43
9	A	1647	1593	26.97
10	A	1491	1442	3.48
11	A	1418	1371	36.84
12	A	1380	1335	8.44
13	A	1372	1327	28.17
14	A	1358	1314	21.71
15	A	1296	1254	9.12
16	A	1228	1188	16.38
17	A	1168	1129	10.10
18	A	1142	1104	199.71
19	A	1115	1079	47.32
20	A	1072	1037	101.30
21	A	1014	980	37.07
22	A	983	951	1.42
23	A	861	833	141.55
24	A	802	775	18.60
25	A	729	705	18.13
26	A	615	595	84.64
27	A	576	558	11.63
28	A	525	508	168.97
29	A	495	479	13.85
30	A	440	425	9.38
31	A	280	271	8.87
32	A	276	267	28.33
33	A	261	252	4.44
34	A	199	192	2.39
35	A	148	143	4.09
36	A	34	33	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	-0.536	0.011
O2	2.073	-0.336	-0.379
O3	0.427	-1.554	0.568
C4	-0.093	0.674	-0.309
C5	-1.525	0.429	0.191
O6	-2.118	-0.714	-0.394
N7	0.414	1.938	0.230
H8	2.581	-1.132	-0.147
H9	-0.126	0.761	-1.405
H10	-1.518	0.363	1.294
H11	-2.133	1.296	-0.092
H12	-1.658	-1.490	-0.040
H13	1.315	2.180	-0.174
H14	0.533	1.887	1.240

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3529	1.2168	1.5338	2.5170	2.9444	2.5121	1.8913	2.1291	2.7919	3.4536	2.6309	2.7719	2.7291
O2	1.3529		2.2562	2.3911	3.7219	4.2076	2.8797	0.9721	2.6625	4.0228	4.5203	3.9200	2.6356	3.1521
O3	1.2168	2.2562		2.4504	2.8076	2.8471	3.5082	2.3089	3.0916	2.8257	3.8871	2.1730	3.9095	3.5077
C4	1.5338	2.3911	2.4504		1.5360	2.4562	1.4645	3.2309	1.1000	2.1672	2.1432	2.6840	2.0665	2.0652
C5	2.5170	3.7219	2.8076	1.5360		1.4148	2.4569	4.4054	2.1486	1.1047	1.0962	1.9375	3.3564	2.7315
O6	2.9444	4.2076	2.8471	2.4562	1.4148		3.7192	4.7238	2.6771	2.0906	2.0329	0.9685	4.4957	4.0579
N7	2.5121	2.8797	3.5082	1.4645	2.4569	3.7192		3.7762	2.0855	2.7103	2.6461	4.0145	1.0170	1.0189
H8	1.8913	0.9721	2.3089	3.2309	4.4054	4.7238	3.7762		3.5341	4.5951	5.3025	4.2557	3.5454	3.9028
H9	2.1291	2.6625	3.0916	1.1000	2.1486	2.6771	2.0855	3.5341		3.0633	2.4576	3.0460	2.3675	2.9498
H10	2.7919	4.0228	2.8257	2.1672	1.1047	2.0906	2.7103	4.5951	3.0633		1.7802	2.2878	3.6723	2.5560
H11	3.4536	4.5203	3.8871	2.1432	1.0962	2.0329	2.6461	5.3025	2.4576	1.7802		2.8265	3.5606	3.0385
H12	2.6309	3.9200	2.1730	2.6840	1.9375	0.9685	4.0145	4.2557	3.0460	2.2878	2.8265		4.7253	4.2246
H13	2.7719	2.6356	3.9095	2.0665	3.3564	4.4957	1.0170	3.5454	2.3675	3.6723	3.5606	4.7253		1.6428
H14	2.7291	3.1521	3.5077	2.0652	2.7315	4.0579	1.0189	3.9028	2.9498	2.5560	3.0385	4.2246	1.6428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.744	C1	C4	C5	110.156
C1	C4	N7	113.800	C1	C4	H9	106.712
O2	C1	O3	122.719	O2	C1	C4	111.699
O3	C1	C4	125.571	C4	C5	O6	112.625
C4	C5	H10	109.222	C4	C5	H11	107.856
C4	N7	H13	111.491	C4	N7	H14	111.257
C5	C4	N7	109.913	C5	C4	H9	108.055
C5	O6	H12	107.282	O6	C5	H10	111.554
O6	C5	H11	107.430	N7	C4	H9	107.981
H10	C5	H11	107.965	H13	N7	H14	107.598

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: TPSSh/aug-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	0.822
2	O	-0.514
3	O	-0.571
4	C	0.147
5	C	1.165
6	O	-0.502
7	N	-0.159
8	H	0.185
9	H	-0.258
10	H	-0.250
11	H	-0.191
12	H	0.139
13	H	0.002
14	H	-0.015

	x	y	z	Total
	2.820	0.699	0.533	2.953
CHELPG
AIM
ESP

	x	y	z
x	9.888	-0.041	-0.266
y	-0.041	9.857	-0.164
z	-0.266	-0.164	7.591

<r²>	216.552
(<r²>)^1/2	14.716

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)