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	hartrees
Energy at 0K	-398.803872
Energy at 298.15K	-398.814065
HF Energy	-398.803872
Nuclear repulsion energy	326.662602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3861	3669	78.10
2	A	3824	3634	96.59
3	A	3631	3451	6.40
4	A	3533	3358	1.66
5	A	3156	3000	20.53
6	A	3092	2938	11.99
7	A	3028	2877	53.21
8	A	1877	1784	266.48
9	A	1671	1589	39.14
10	A	1522	1446	2.67
11	A	1454	1382	33.16
12	A	1422	1352	60.85
13	A	1410	1340	58.72
14	A	1387	1319	6.13
15	A	1333	1267	13.62
16	A	1256	1193	15.62
17	A	1216	1156	52.18
18	A	1202	1142	147.18
19	A	1168	1110	53.43
20	A	1143	1086	99.74
21	A	1048	996	32.97
22	A	1010	960	1.59
23	A	892	848	187.67
24	A	829	788	35.90
25	A	755	718	35.48
26	A	659	627	104.14
27	A	589	560	11.08
28	A	581	552	214.53
29	A	530	504	22.91
30	A	443	421	7.36
31	A	313	297	8.23
32	A	301	286	21.48
33	A	275	261	24.88
34	A	238	226	3.58
35	A	179	170	2.32
36	A	46	44	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.760	-0.551	-0.006
O2	2.048	-0.367	-0.335
O3	0.354	-1.561	0.521
C4	-0.081	0.681	-0.320
C5	-1.502	0.466	0.192
O6	-2.093	-0.675	-0.370
N7	0.471	1.913	0.221
H8	2.528	-1.175	-0.097
H9	-0.119	0.767	-1.412
H10	-1.478	0.417	1.292
H11	-2.095	1.338	-0.093
H12	-1.630	-1.437	-0.000
H13	1.378	2.111	-0.186
H14	0.592	1.840	1.227

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3425	1.2092	1.5247	2.4882	2.8787	2.4916	1.8768	2.1186	2.7623	3.4247	2.5490	2.7393	2.6960
O2	1.3425		2.2427	2.3736	3.6848	4.1530	2.8277	0.9686	2.6732	3.9618	4.4873	3.8457	2.5717	3.0711
O3	1.2092	2.2427		2.4337	2.7679	2.7505	3.4887	2.2932	3.0631	2.8039	3.8441	2.0552	3.8773	3.4819
C4	1.5247	2.3736	2.4337		1.5254	2.4272	1.4542	3.2094	1.0965	2.1487	2.1306	2.6437	2.0473	2.0466
C5	2.4882	3.6848	2.7679	1.5254		1.4030	2.4469	4.3607	2.1390	1.1013	1.0921	1.9171	3.3382	2.7106
O6	2.8787	4.1530	2.7505	2.4272	1.4030		3.6912	4.6558	2.6578	2.0820	2.0325	0.9648	4.4551	4.0115
N7	2.4916	2.8277	3.4887	1.4542	2.4469	3.6912		3.7235	2.0805	2.6798	2.6486	3.9607	1.0139	1.0153
H8	1.8768	0.9686	2.2932	3.2094	4.3607	4.6558	3.7235		3.5366	4.5287	5.2617	4.1676	3.4822	3.8194
H9	2.1186	2.6732	3.0631	1.0965	2.1390	2.6578	2.0805	3.5366		3.0461	2.4436	3.0226	2.3558	2.9361
H10	2.7623	3.9618	2.8039	2.1487	1.1013	2.0820	2.6798	4.5287	3.0461		1.7734	2.2652	3.6345	2.5132
H11	3.4247	4.4873	3.8441	2.1306	1.0921	2.0325	2.6486	5.2617	2.4436	1.7734		2.8152	3.5595	3.0360
H12	2.5490	3.8457	2.0552	2.6437	1.9171	0.9648	3.9607	4.1676	3.0226	2.2652	2.8152		4.6556	4.1459
H13	2.7393	2.5717	3.8773	2.0473	3.3382	4.4551	1.0139	3.4822	2.3558	3.6345	3.5595	4.6556		1.6392
H14	2.6960	3.0711	3.4819	2.0466	2.7106	4.0115	1.0153	3.8194	2.9361	2.5132	3.0360	4.1459	1.6392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.500	C1	C4	C5	109.325
C1	C4	N7	113.506	C1	C4	H9	106.711
O2	C1	O3	122.938	O2	C1	C4	111.599
O3	C1	C4	125.401	C4	C5	O6	111.893
C4	C5	H10	108.697	C4	C5	H11	107.826
C4	N7	H13	110.842	C4	N7	H14	110.686
C5	C4	N7	110.394	C5	C4	H9	108.222
C5	O6	H12	106.660	O6	C5	H10	111.910
O6	C5	H11	108.453	N7	C4	H9	108.490
H10	C5	H11	107.902	H13	N7	H14	107.760

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: M06-2X/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	0.608
2	O	-0.524
3	O	-0.496
4	C	-0.090
5	C	0.055
6	O	-0.581
7	N	-0.626
8	H	0.353
9	H	0.173
10	H	0.094
11	H	0.146
12	H	0.348
13	H	0.280
14	H	0.262

	x	y	z	Total
	3.374	0.216	0.760	3.466
CHELPG
AIM
ESP

	x	y	z
x	7.508	0.222	-0.122
y	0.222	7.376	-0.140
z	-0.122	-0.140	5.591

<r²>	214.488
(<r²>)^1/2	14.645

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)