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	hartrees
Energy at 0K	-398.838515
Energy at 298.15K	-398.848626
HF Energy	-398.838515
Nuclear repulsion energy	326.080786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3592	49.89
2	A	3701	3572	154.21
3	A	3575	3450	3.72
4	A	3494	3372	0.80
5	A	3114	3005	23.74
6	A	3040	2934	13.24
7	A	2955	2851	72.46
8	A	1812	1748	245.38
9	A	1652	1594	29.89
10	A	1486	1434	2.46
11	A	1452	1401	49.31
12	A	1385	1337	77.67
13	A	1377	1329	33.12
14	A	1374	1326	2.46
15	A	1310	1264	10.55
16	A	1231	1188	5.72
17	A	1210	1168	32.19
18	A	1192	1151	159.17
19	A	1159	1119	42.15
20	A	1122	1082	104.09
21	A	1032	996	39.29
22	A	997	962	1.51
23	A	897	866	160.35
24	A	813	785	29.92
25	A	746	720	35.50
26	A	656	633	78.95
27	A	597	576	148.11
28	A	566	546	13.29
29	A	544	525	45.21
30	A	419	405	7.51
31	A	321	310	4.14
32	A	303	292	8.55
33	A	248	240	19.70
34	A	227	219	16.85
35	A	166	160	1.98
36	A	40	39	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.776	-0.544	-0.000
O2	2.059	-0.344	-0.353
O3	0.395	-1.562	0.534
C4	-0.089	0.677	-0.309
C5	-1.514	0.444	0.194
O6	-2.108	-0.691	-0.380
N7	0.442	1.923	0.222
H8	2.544	-1.149	-0.111
H9	-0.128	0.762	-1.409
H10	-1.496	0.389	1.301
H11	-2.117	1.319	-0.086
H12	-1.630	-1.449	-0.018
H13	1.351	2.131	-0.186
H14	0.576	1.852	1.230

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3447	1.2119	1.5279	2.5018	2.9130	2.4998	1.8716	2.1233	2.7800	3.4427	2.5706	2.7427	2.7010
O2	1.3447		2.2453	2.3777	3.6987	4.1810	2.8427	0.9714	2.6681	3.9883	4.5024	3.8648	2.5793	3.0860
O3	1.2119	2.2453		2.4413	2.7898	2.8033	3.5000	2.2818	3.0745	2.8232	3.8726	2.1011	3.8830	3.4894
C4	1.5279	2.3777	2.4413		1.5294	2.4399	1.4554	3.2102	1.1037	2.1582	2.1395	2.6418	2.0502	2.0479
C5	2.5018	3.6987	2.7898	1.5294		1.4036	2.4527	4.3700	2.1429	1.1086	1.0994	1.9081	3.3466	2.7248
O6	2.9130	4.1810	2.8033	2.4399	1.4036		3.7013	4.6822	2.6625	2.0898	2.0317	0.9671	4.4683	4.0328
N7	2.4998	2.8427	3.5000	1.4554	2.4527	3.7013		3.7375	2.0822	2.6972	2.6475	3.9651	1.0178	1.0194
H8	1.8716	0.9714	2.2818	3.2102	4.3700	4.6822	3.7375		3.5325	4.5477	5.2745	4.1854	3.4916	3.8313
H9	2.1233	2.6681	3.0745	1.1037	2.1429	2.6625	2.0822	3.5325		3.0589	2.4534	3.0131	2.3577	2.9413
H10	2.7800	3.9883	2.8232	2.1582	1.1086	2.0898	2.6972	4.5477	3.0589		1.7817	2.2661	3.6543	2.5375
H11	3.4427	4.5024	3.8726	2.1395	1.0994	2.0317	2.6475	5.2745	2.4534	1.7817		2.8118	3.5633	3.0444
H12	2.5706	3.8648	2.1011	2.6418	1.9081	0.9671	3.9651	4.1854	3.0131	2.2661	2.8118		4.6617	4.1616
H13	2.7427	2.5793	3.8830	2.0502	3.3466	4.4683	1.0178	3.4916	2.3577	3.6543	3.5633	4.6617		1.6385
H14	2.7010	3.0860	3.4894	2.0479	2.7248	4.0328	1.0194	3.8313	2.9413	2.5375	3.0444	4.1616	1.6385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.708	C1	C4	C5	109.828
C1	C4	N7	113.820	C1	C4	H9	106.463
O2	C1	O3	122.775	O2	C1	C4	111.568
O3	C1	C4	125.616	C4	C5	O6	112.509
C4	C5	H10	108.748	C4	C5	H11	107.830
C4	N7	H13	110.742	C4	N7	H14	110.445
C5	C4	N7	110.493	C5	C4	H9	107.853
C5	O6	H12	105.724	O6	C5	H10	112.050
O6	C5	H11	107.904	N7	C4	H9	108.127
H10	C5	H11	107.595	H13	N7	H14	107.087

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3PW91/cc-pVDZ

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	0.226
2	O	-0.175
3	O	-0.278
4	C	-0.127
5	C	0.162
6	O	-0.282
7	N	-0.173
8	H	0.166
9	H	0.078
10	H	0.015
11	H	0.050
12	H	0.149
13	H	0.099
14	H	0.091

	x	y	z	Total
	3.506	0.425	0.629	3.587
CHELPG
AIM
ESP

	x	y	z
x	8.073	0.154	0.041
y	0.154	7.601	0.034
z	0.041	0.034	5.647

<r²>	215.358
(<r²>)^1/2	14.675

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)