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	hartrees
Energy at 0K	-398.901233
Energy at 298.15K	-398.911274
HF Energy	-398.901233
Nuclear repulsion energy	326.214703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3764	3624	46.55
2	A	3747	3607	52.79
3	A	3603	3468	1.91
4	A	3517	3386	0.47
5	A	3129	3012	23.67
6	A	3053	2939	16.51
7	A	2984	2873	63.73
8	A	1812	1745	274.51
9	A	1718	1654	41.24
10	A	1513	1456	2.80
11	A	1451	1397	52.13
12	A	1407	1354	4.19
13	A	1401	1349	26.16
14	A	1384	1333	39.95
15	A	1330	1281	7.38
16	A	1253	1206	17.42
17	A	1205	1161	45.09
18	A	1184	1140	197.76
19	A	1149	1106	30.99
20	A	1110	1069	114.97
21	A	1037	999	35.82
22	A	1004	966	0.08
23	A	890	857	198.55
24	A	823	792	32.22
25	A	750	722	36.65
26	A	656	632	104.36
27	A	580	558	21.29
28	A	567	546	221.28
29	A	522	503	15.58
30	A	438	422	8.47
31	A	305	293	5.65
32	A	289	279	11.89
33	A	261	251	33.49
34	A	219	211	6.02
35	A	167	161	3.09
36	A	30	29	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.777	-0.544	-0.001
O2	2.057	-0.347	-0.356
O3	0.401	-1.555	0.541
C4	-0.088	0.676	-0.310
C5	-1.514	0.444	0.187
O6	-2.105	-0.698	-0.378
N7	0.439	1.924	0.226
H8	2.555	-1.141	-0.120
H9	-0.127	0.764	-1.401
H10	-1.508	0.393	1.287
H11	-2.114	1.308	-0.102
H12	-1.652	-1.461	-0.007
H13	1.337	2.147	-0.184
H14	0.563	1.865	1.230

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3428	1.2075	1.5267	2.5019	2.9102	2.5008	1.8793	2.1185	2.7854	3.4345	2.5960	2.7543	2.7136
O2	1.3428		2.2374	2.3765	3.6976	4.1764	2.8478	0.9667	2.6639	3.9945	4.4942	3.8880	2.6009	3.1042
O3	1.2075	2.2374		2.4375	2.7911	2.8037	3.4933	2.2904	3.0712	2.8280	3.8650	2.1269	3.8866	3.4926
C4	1.5267	2.3765	2.4375		1.5281	2.4412	1.4561	3.2126	1.0960	2.1556	2.1325	2.6655	2.0515	2.0512
C5	2.5019	3.6976	2.7911	1.5281		1.4041	2.4506	4.3775	2.1333	1.1007	1.0910	1.9201	3.3415	2.7243
O6	2.9102	4.1764	2.8037	2.4412	1.4041		3.7020	4.6877	2.6638	2.0777	2.0247	0.9624	4.4691	4.0337
N7	2.5008	2.8478	3.4933	1.4561	2.4506	3.7020		3.7400	2.0763	2.6947	2.6462	3.9852	1.0119	1.0136
H8	1.8793	0.9667	2.2904	3.2126	4.3775	4.6877	3.7400		3.5305	4.5650	5.2721	4.2200	3.5066	3.8500
H9	2.1185	2.6639	3.0712	1.0960	2.1333	2.6638	2.0763	3.5305		3.0451	2.4357	3.0367	2.3528	2.9344
H10	2.7854	3.9945	2.8280	2.1556	1.1007	2.0777	2.6947	4.5650	3.0451		1.7700	2.2657	3.6517	2.5421
H11	3.4345	4.4942	3.8650	2.1325	1.0910	2.0247	2.6462	5.2721	2.4357	1.7700		2.8094	3.5521	3.0414
H12	2.5960	3.8880	2.1269	2.6655	1.9201	0.9624	3.9852	4.2200	3.0367	2.2657	2.8094		4.6883	4.1834
H13	2.7543	2.6009	3.8866	2.0515	3.3415	4.4691	1.0119	3.5066	2.3528	3.6517	3.5521	4.6883		1.6360
H14	2.7136	3.1042	3.4926	2.0512	2.7243	4.0337	1.0136	3.8500	2.9344	2.5421	3.0414	4.1834	1.6360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.810	C1	C4	C5	109.974
C1	C4	N7	113.923	C1	C4	H9	106.603
O2	C1	O3	122.552	O2	C1	C4	111.669
O3	C1	C4	125.718	C4	C5	O6	112.651
C4	C5	H10	109.084	C4	C5	H11	107.852
C4	N7	H13	111.171	C4	N7	H14	111.038
C5	C4	N7	110.379	C5	C4	H9	107.631
C5	O6	H12	106.973	O6	C5	H10	111.516
O6	C5	H11	107.823	N7	C4	H9	108.057
H10	C5	H11	107.722	H13	N7	H14	107.744

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3PW91/6-311G*

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	0.460
2	O	-0.513
3	O	-0.367
4	C	-0.243
5	C	-0.197
6	O	-0.562
7	N	-0.739
8	H	0.408
9	H	0.260
10	H	0.188
11	H	0.238
12	H	0.404
13	H	0.341
14	H	0.323

	x	y	z	Total
	3.479	0.281	0.765	3.574
CHELPG
AIM
ESP

	x	y	z
x	8.000	0.132	-0.202
y	0.132	7.809	-0.148
z	-0.202	-0.148	5.862

<r²>	215.430
(<r²>)^1/2	14.678

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)