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	hartrees
Energy at 0K	-398.497872
Energy at 298.15K	-398.507772
HF Energy	-398.497872
Nuclear repulsion energy	323.678812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3546	3488	24.15
2	A	3518	3460	112.02
3	A	3475	3418	0.70
4	A	3386	3330	0.24
5	A	3052	3002	23.74
6	A	2978	2929	12.28
7	A	2879	2832	76.99
8	A	1745	1716	201.64
9	A	1655	1628	30.35
10	A	1488	1463	1.07
11	A	1437	1413	75.00
12	A	1359	1337	14.23
13	A	1356	1334	4.55
14	A	1333	1311	48.08
15	A	1286	1265	10.90
16	A	1208	1188	5.71
17	A	1177	1158	11.07
18	A	1153	1134	141.14
19	A	1126	1108	83.76
20	A	1080	1062	109.33
21	A	1006	990	37.77
22	A	966	950	3.74
23	A	879	865	179.58
24	A	785	772	27.56
25	A	722	710	47.01
26	A	650	639	63.70
27	A	596	586	185.47
28	A	550	541	3.81
29	A	523	515	43.51
30	A	406	399	8.64
31	A	307	302	3.24
32	A	295	290	9.39
33	A	243	239	15.68
34	A	227	223	24.88
35	A	165	162	1.08
36	A	33	33	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.781	-0.549	-0.000
O2	2.072	-0.346	-0.362
O3	0.394	-1.574	0.547
C4	-0.087	0.682	-0.311
C5	-1.523	0.447	0.191
O6	-2.119	-0.696	-0.387
N7	0.444	1.936	0.230
H8	2.565	-1.158	-0.119
H9	-0.127	0.776	-1.412
H10	-1.506	0.391	1.301
H11	-2.127	1.323	-0.089
H12	-1.638	-1.457	-0.011
H13	1.355	2.155	-0.180
H14	0.570	1.865	1.243

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3564	1.2237	1.5386	2.5166	2.9289	2.5184	1.8887	2.1382	2.7940	3.4594	2.5831	2.7704	2.7239
O2	1.3564		2.2690	2.3920	3.7221	4.2055	2.8646	0.9805	2.6820	4.0138	4.5266	3.8885	2.6079	3.1175
O3	1.2237	2.2690		2.4612	2.8074	2.8212	3.5240	2.3081	3.1028	2.8353	3.8923	2.1103	3.9182	3.5128
C4	1.5386	2.3920	2.4612		1.5389	2.4562	1.4647	3.2336	1.1052	2.1674	2.1495	2.6594	2.0651	2.0608
C5	2.5166	3.7221	2.8074	1.5389		1.4123	2.4670	4.4018	2.1511	1.1112	1.1009	1.9178	3.3667	2.7384
O6	2.9289	4.2055	2.8212	2.4562	1.4123		3.7245	4.7140	2.6805	2.0989	2.0402	0.9763	4.4983	4.0555
N7	2.5184	2.8646	3.5240	1.4647	2.4670	3.7245		3.7670	2.0892	2.7087	2.6622	3.9878	1.0224	1.0238
H8	1.8887	0.9805	2.3081	3.2336	4.4018	4.7140	3.7670		3.5572	4.5811	5.3073	4.2144	3.5275	3.8692
H9	2.1382	2.6820	3.1028	1.1052	2.1511	2.6805	2.0892	3.5572		3.0677	2.4598	3.0386	2.3693	2.9531
H10	2.7940	4.0138	2.8353	2.1674	1.1112	2.0989	2.7087	4.5811	3.0677		1.7851	2.2700	3.6727	2.5473
H11	3.4594	4.5266	3.8923	2.1495	1.1009	2.0402	2.6622	5.3073	2.4598	1.7851		2.8237	3.5810	3.0571
H12	2.5831	3.8885	2.1103	2.6594	1.9178	0.9763	3.9878	4.2144	3.0386	2.2700	2.8237		4.6936	4.1815
H13	2.7704	2.6079	3.9182	2.0651	3.3667	4.4983	1.0224	3.5275	2.3693	3.6727	3.5810	4.6936		1.6504
H14	2.7239	3.1175	3.5128	2.0608	2.7384	4.0555	1.0238	3.8692	2.9531	2.5473	3.0571	4.1815	1.6504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.736	C1	C4	C5	109.713
C1	C4	N7	113.949	C1	C4	H9	106.801
O2	C1	O3	123.058	O2	C1	C4	111.274
O3	C1	C4	125.617	C4	C5	O6	112.589
C4	C5	H10	108.663	C4	C5	H11	107.877
C4	N7	H13	111.016	C4	N7	H14	110.562
C5	C4	N7	110.414	C5	C4	H9	107.752
C5	O6	H12	105.353	O6	C5	H10	112.004
O6	C5	H11	107.901	N7	C4	H9	107.955
H10	C5	H11	107.605	H13	N7	H14	107.529

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: PBEPBEultrafine/6-31G*

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	0.534
2	O	-0.529
3	O	-0.446
4	C	-0.145
5	C	-0.072
6	O	-0.592
7	N	-0.682
8	H	0.405
9	H	0.203
10	H	0.124
11	H	0.178
12	H	0.403
13	H	0.315
14	H	0.303

	x	y	z	Total
	3.638	0.193	0.693	3.709
CHELPG
AIM
ESP

	x	y	z
x	8.393	0.153	0.098
y	0.153	7.860	0.017
z	0.098	0.017	5.583

<r²>	218.066
(<r²>)^1/2	14.767

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)