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	hartrees
Energy at 0K	-398.930989
Energy at 298.15K	-398.940964
HF Energy	-398.930989
Nuclear repulsion energy	326.150943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3654	65.91
2	A	3794	3636	88.97
3	A	3629	3477	7.42
4	A	3535	3387	2.25
5	A	3146	3015	17.02
6	A	3081	2953	13.30
7	A	3020	2894	47.51
8	A	1813	1737	282.62
9	A	1651	1582	33.42
10	A	1485	1423	5.52
11	A	1431	1372	32.31
12	A	1401	1342	43.83
13	A	1386	1328	35.62
14	A	1370	1313	6.87
15	A	1312	1258	6.43
16	A	1242	1190	20.17
17	A	1194	1144	21.42
18	A	1176	1127	197.39
19	A	1146	1098	14.29
20	A	1117	1071	115.32
21	A	1037	994	34.95
22	A	998	956	2.71
23	A	860	824	130.53
24	A	816	782	45.39
25	A	749	718	20.04
26	A	625	599	88.53
27	A	586	561	11.97
28	A	534	512	179.72
29	A	512	491	8.54
30	A	449	430	8.81
31	A	295	283	5.49
32	A	284	273	12.48
33	A	264	253	25.23
34	A	208	199	3.30
35	A	151	145	4.58
36	A	31	30	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	-0.528	0.015
O2	2.061	-0.330	-0.382
O3	0.434	-1.542	0.570
C4	-0.095	0.670	-0.306
C5	-1.519	0.421	0.188
O6	-2.104	-0.717	-0.394
N7	0.404	1.928	0.229
H8	2.566	-1.121	-0.153
H9	-0.126	0.752	-1.402
H10	-1.514	0.356	1.290
H11	-2.127	1.287	-0.094
H12	-1.643	-1.486	-0.043
H13	1.301	2.173	-0.173
H14	0.519	1.882	1.236

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3439	1.2099	1.5259	2.5052	2.9319	2.4964	1.8773	2.1194	2.7799	3.4399	2.6185	2.7554	2.7157
O2	1.3439		2.2416	2.3783	3.7023	4.1834	2.8670	0.9665	2.6448	4.0059	4.4986	3.8957	2.6243	3.1448
O3	1.2099	2.2416		2.4372	2.7947	2.8371	3.4870	2.2906	3.0760	2.8132	3.8730	2.1663	3.8867	3.4891
C4	1.5259	2.3783	2.4372		1.5276	2.4430	1.4551	3.2119	1.0993	2.1578	2.1337	2.6677	2.0558	2.0549
C5	2.5052	3.7023	2.7947	1.5276		1.4056	2.4438	4.3799	2.1393	1.1032	1.0953	1.9251	3.3400	2.7179
O6	2.9319	4.1834	2.8371	2.4430	1.4056		3.6981	4.6940	2.6618	2.0819	2.0269	0.9628	4.4720	4.0364
N7	2.4964	2.8670	3.4870	1.4551	2.4438	3.6981		3.7578	2.0792	2.6970	2.6303	3.9906	1.0132	1.0150
H8	1.8773	0.9665	2.2906	3.2119	4.3799	4.6940	3.7578		3.5098	4.5728	5.2753	4.2268	3.5291	3.8909
H9	2.1194	2.6448	3.0760	1.0993	2.1393	2.6618	2.0792	3.5098		3.0535	2.4492	3.0259	2.3596	2.9412
H10	2.7799	4.0059	2.8132	2.1578	1.1032	2.0819	2.6970	4.5728	3.0535		1.7764	2.2779	3.6557	2.5422
H11	3.4399	4.4986	3.8730	2.1337	1.0953	2.0269	2.6303	5.2753	2.4492	1.7764		2.8159	3.5414	3.0202
H12	2.6185	3.8957	2.1663	2.6677	1.9251	0.9628	3.9906	4.2268	3.0259	2.2779	2.8159		4.6989	4.2021
H13	2.7554	2.6243	3.8867	2.0558	3.3400	4.4720	1.0132	3.5291	2.3596	3.6557	3.5414	4.6989		1.6377
H14	2.7157	3.1448	3.4891	2.0549	2.7179	4.0364	1.0150	3.8909	2.9412	2.5422	3.0202	4.2021	1.6377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.568	C1	C4	C5	110.252
C1	C4	N7	113.716	C1	C4	H9	106.538
O2	C1	O3	122.656	O2	C1	C4	111.778
O3	C1	C4	125.562	C4	C5	O6	112.727
C4	C5	H10	109.144	C4	C5	H11	107.738
C4	N7	H13	111.540	C4	N7	H14	111.344
C5	C4	N7	110.006	C5	C4	H9	107.938
C5	O6	H12	107.266	O6	C5	H10	111.598
O6	C5	H11	107.634	N7	C4	H9	108.157
H10	C5	H11	107.799	H13	N7	H14	107.697

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: mPW1PW91/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	0.844
2	O	-0.518
3	O	-0.584
4	C	0.100
5	C	1.176
6	O	-0.506
7	N	-0.170
8	H	0.184
9	H	-0.227
10	H	-0.238
11	H	-0.172
12	H	0.128
13	H	0.000
14	H	-0.016

	x	y	z	Total
	3.059	0.698	0.541	3.184
CHELPG
AIM
ESP

	x	y	z
x	9.487	0.015	-0.222
y	0.015	9.439	-0.154
z	-0.222	-0.154	7.307

<r²>	215.117
(<r²>)^1/2	14.667

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)