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	hartrees
Energy at 0K	-398.959767
Energy at 298.15K	-398.969729
HF Energy	-398.959767
Nuclear repulsion energy	326.079860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3657	60.12
2	A	3764	3629	76.54
3	A	3614	3485	6.67
4	A	3523	3398	2.63
5	A	3123	3011	16.53
6	A	3061	2952	12.61
7	A	2998	2891	47.60
8	A	1805	1741	283.71
9	A	1663	1603	38.08
10	A	1496	1443	5.46
11	A	1430	1379	28.89
12	A	1403	1353	6.28
13	A	1388	1338	36.54
14	A	1378	1329	29.28
15	A	1315	1268	10.61
16	A	1245	1200	18.18
17	A	1193	1151	9.33
18	A	1162	1121	208.93
19	A	1133	1092	39.03
20	A	1097	1058	116.38
21	A	1029	992	34.26
22	A	996	960	1.00
23	A	849	818	133.66
24	A	812	783	75.49
25	A	746	719	22.25
26	A	626	604	95.13
27	A	587	566	17.16
28	A	535	516	205.53
29	A	509	491	11.11
30	A	450	434	10.73
31	A	293	283	5.30
32	A	285	275	18.90
33	A	267	258	22.05
34	A	207	199	3.03
35	A	153	147	5.08
36	A	35	33	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.795	-0.532	0.009
O2	2.064	-0.330	-0.383
O3	0.440	-1.539	0.571
C4	-0.095	0.669	-0.306
C5	-1.520	0.419	0.189
O6	-2.115	-0.714	-0.393
N7	0.406	1.926	0.229
H8	2.575	-1.117	-0.149
H9	-0.134	0.753	-1.397
H10	-1.511	0.355	1.287
H11	-2.120	1.286	-0.087
H12	-1.662	-1.488	-0.040
H13	1.299	2.177	-0.176
H14	0.518	1.885	1.235

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3435	1.2069	1.5276	2.5082	2.9425	2.4983	1.8812	2.1186	2.7812	3.4360	2.6361	2.7612	2.7236
O2	1.3435		2.2381	2.3804	3.7052	4.1959	2.8659	0.9674	2.6512	4.0048	4.4945	3.9160	2.6291	3.1484
O3	1.2069	2.2381		2.4357	2.7961	2.8521	3.4828	2.2929	3.0746	2.8119	3.8685	2.1890	3.8865	3.4888
C4	1.5276	2.3804	2.4357		1.5284	2.4492	1.4555	3.2169	1.0950	2.1539	2.1275	2.6786	2.0574	2.0562
C5	2.5082	3.7052	2.7961	1.5284		1.4060	2.4464	4.3866	2.1325	1.0992	1.0902	1.9250	3.3418	2.7195
O6	2.9425	4.1959	2.8521	2.4492	1.4060		3.7035	4.7135	2.6613	2.0804	2.0234	0.9631	4.4783	4.0420
N7	2.4983	2.8659	3.4828	1.4555	2.4464	3.7035		3.7565	2.0768	2.6958	2.6253	4.0005	1.0115	1.0132
H8	1.8812	0.9674	2.2929	3.2169	4.3866	4.7135	3.7565		3.5202	4.5749	5.2747	4.2546	3.5327	3.8935
H9	2.1186	2.6512	3.0746	1.0950	2.1325	2.6613	2.0768	3.5202		3.0425	2.4381	3.0320	2.3600	2.9383
H10	2.7812	4.0048	2.8119	2.1539	1.0992	2.0804	2.6958	4.5749	3.0425		1.7674	2.2750	3.6547	2.5423
H11	3.4360	4.4945	3.8685	2.1275	1.0902	2.0234	2.6253	5.2747	2.4381	1.7674		2.8112	3.5339	3.0110
H12	2.6361	3.9160	2.1890	2.6786	1.9250	0.9631	4.0005	4.2546	3.0320	2.2750	2.8112		4.7126	4.2130
H13	2.7612	2.6291	3.8865	2.0574	3.3418	4.4783	1.0115	3.5327	2.3600	3.6547	3.5339	4.7126		1.6391
H14	2.7236	3.1484	3.4888	2.0562	2.7195	4.0420	1.0132	3.8935	2.9383	2.5423	3.0110	4.2130	1.6391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.875	C1	C4	C5	110.317
C1	C4	N7	113.732	C1	C4	H9	106.603
O2	C1	O3	122.604	O2	C1	C4	111.852
O3	C1	C4	125.521	C4	C5	O6	113.094
C4	C5	H10	109.022	C4	C5	H11	107.491
C4	N7	H13	111.753	C4	N7	H14	111.547
C5	C4	N7	110.115	C5	C4	H9	107.610
C5	O6	H12	107.213	O6	C5	H10	111.705
O6	C5	H11	107.635	N7	C4	H9	108.205
H10	C5	H11	107.658	H13	N7	H14	108.108

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3PW91/TZVP

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	0.167
2	O	-0.272
3	O	-0.340
4	C	-0.075
5	C	-0.119
6	O	-0.369
7	N	-0.419
8	H	0.295
9	H	0.166
10	H	0.106
11	H	0.145
12	H	0.286
13	H	0.225
14	H	0.203

	x	y	z	Total
	3.135	0.606	0.661	3.261
CHELPG
AIM
ESP

	x	y	z
x	8.526	0.070	-0.278
y	0.070	8.523	-0.241
z	-0.278	-0.241	6.611

<r²>	215.099
(<r²>)^1/2	14.666

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)