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	hartrees
Energy at 0K	-398.893971
Energy at 298.15K	-398.904009
HF Energy	-398.893971
Nuclear repulsion energy	327.130222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3805	3633	27.23
2	A	3796	3624	152.18
3	A	3634	3469	5.35
4	A	3547	3387	1.51
5	A	3127	2985	21.59
6	A	3058	2919	12.95
7	A	2982	2847	58.59
8	A	1835	1752	238.44
9	A	1672	1596	33.48
10	A	1511	1442	1.78
11	A	1461	1395	49.31
12	A	1401	1337	47.88
13	A	1396	1333	44.88
14	A	1385	1322	8.10
15	A	1327	1267	11.51
16	A	1244	1188	6.24
17	A	1212	1157	18.42
18	A	1195	1141	172.50
19	A	1163	1111	48.57
20	A	1130	1078	101.15
21	A	1037	990	37.53
22	A	1002	956	0.50
23	A	889	849	169.40
24	A	820	783	33.15
25	A	751	717	33.32
26	A	652	622	81.75
27	A	586	559	112.89
28	A	567	541	61.13
29	A	538	514	27.58
30	A	426	406	6.85
31	A	315	300	4.87
32	A	299	285	5.74
33	A	244	233	15.61
34	A	225	215	24.26
35	A	161	154	1.90
36	A	23	22	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.771	-0.543	0.001
O2	2.049	-0.349	-0.350
O3	0.385	-1.553	0.534
C4	-0.086	0.677	-0.313
C5	-1.509	0.447	0.188
O6	-2.091	-0.694	-0.376
N7	0.443	1.918	0.224
H8	2.529	-1.150	-0.110
H9	-0.121	0.763	-1.405
H10	-1.495	0.399	1.287
H11	-2.110	1.312	-0.099
H12	-1.612	-1.440	-0.009
H13	1.348	2.124	-0.176
H14	0.563	1.850	1.226

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3393	1.2054	1.5239	2.4927	2.8913	2.4934	1.8625	2.1166	2.7705	3.4283	2.5462	2.7351	2.6963
O2	1.3393		2.2361	2.3689	3.6851	4.1546	2.8371	0.9640	2.6566	3.9746	4.4853	3.8350	2.5767	3.0865
O3	1.2054	2.2361		2.4317	2.7763	2.7751	3.4860	2.2742	3.0628	2.8133	3.8518	2.0728	3.8675	3.4773
C4	1.5239	2.3689	2.4317		1.5259	2.4295	1.4526	3.1961	1.0958	2.1497	2.1320	2.6268	2.0424	2.0414
C5	2.4927	3.6851	2.7763	1.5259		1.3989	2.4449	4.3520	2.1360	1.1002	1.0919	1.8995	3.3331	2.7094
O6	2.8913	4.1546	2.7751	2.4295	1.3989		3.6884	4.6501	2.6571	2.0774	2.0242	0.9600	4.4508	4.0102
N7	2.4934	2.8371	3.4860	1.4526	2.4449	3.6884		3.7251	2.0753	2.6819	2.6440	3.9439	1.0106	1.0120
H8	1.8625	0.9640	2.2742	3.1961	4.3520	4.6501	3.7251		3.5152	4.5321	5.2514	4.1519	3.4814	3.8272
H9	2.1166	2.6566	3.0628	1.0958	2.1360	2.6571	2.0753	3.5152		3.0438	2.4416	3.0036	2.3502	2.9281
H10	2.7705	3.9746	2.8133	2.1497	1.1002	2.0774	2.6819	4.5321	3.0438		1.7699	2.2531	3.6327	2.5183
H11	3.4283	4.4853	3.8518	2.1320	1.0919	2.0242	2.6440	5.2514	2.4416	1.7699		2.7977	3.5531	3.0320
H12	2.5462	3.8350	2.0728	2.6268	1.8995	0.9600	3.9439	4.1519	3.0036	2.2531	2.7977		4.6360	4.1326
H13	2.7351	2.5767	3.8675	2.0424	3.3331	4.4508	1.0106	3.4814	2.3502	3.6327	3.5531	4.6360		1.6303
H14	2.6963	3.0865	3.4773	2.0414	2.7094	4.0102	1.0120	3.8272	2.9281	2.5183	3.0320	4.1326	1.6303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.789	C1	C4	C5	109.642
C1	C4	N7	113.771	C1	C4	H9	106.649
O2	C1	O3	122.893	O2	C1	C4	111.491
O3	C1	C4	125.583	C4	C5	O6	112.262
C4	C5	H10	108.807	C4	C5	H11	107.914
C4	N7	H13	110.753	C4	N7	H14	110.573
C5	C4	N7	110.319	C5	C4	H9	108.000
C5	O6	H12	105.761	O6	C5	H10	111.905
O6	C5	H11	108.087	N7	C4	H9	108.234
H10	C5	H11	107.687	H13	N7	H14	107.419

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.468
2	O	-0.403
3	O	-0.387
4	C	-0.162
5	C	-0.082
6	O	-0.456
7	N	-0.565
8	H	0.322
9	H	0.165
10	H	0.108
11	H	0.153
12	H	0.317
13	H	0.267
14	H	0.256

	x	y	z	Total
	3.388	0.426	0.644	3.475
CHELPG
AIM
ESP

	x	y	z
x	8.167	0.137	-0.020
y	0.137	7.792	-0.019
z	-0.020	-0.019	5.849

<r²>	214.199
(<r²>)^1/2	14.636

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)