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	hartrees
Energy at 0K	-398.994732
Energy at 298.15K	-399.004760
HF Energy	-398.994732
Nuclear repulsion energy	325.022333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3652	3551	41.09
2	A	3625	3525	136.75
3	A	3515	3418	0.93
4	A	3438	3343	0.41
5	A	3104	3018	28.11
6	A	3032	2948	14.61
7	A	2942	2861	77.91
8	A	1777	1728	232.82
9	A	1659	1614	24.58
10	A	1500	1458	1.24
11	A	1450	1410	57.08
12	A	1378	1340	18.52
13	A	1371	1333	4.18
14	A	1360	1323	69.29
15	A	1309	1273	10.47
16	A	1224	1190	3.25
17	A	1195	1162	24.29
18	A	1176	1143	155.57
19	A	1144	1113	55.82
20	A	1093	1063	105.33
21	A	1025	997	39.47
22	A	984	957	3.46
23	A	906	881	154.65
24	A	801	779	22.93
25	A	734	714	36.34
26	A	653	635	71.82
27	A	595	578	151.47
28	A	556	541	5.57
29	A	532	518	47.46
30	A	410	398	7.51
31	A	312	303	3.86
32	A	294	286	9.34
33	A	243	237	16.88
34	A	225	219	17.77
35	A	163	159	1.55
36	A	39	38	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.773	-0.549	-0.002
O2	2.063	-0.352	-0.354
O3	0.384	-1.567	0.538
C4	-0.086	0.681	-0.313
C5	-1.515	0.451	0.196
O6	-2.111	-0.689	-0.383
N7	0.451	1.930	0.224
H8	2.547	-1.162	-0.109
H9	-0.125	0.770	-1.411
H10	-1.496	0.391	1.303
H11	-2.120	1.325	-0.083
H12	-1.630	-1.449	-0.019
H13	1.364	2.132	-0.185
H14	0.586	1.851	1.234

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3507	1.2167	1.5321	2.5051	2.9129	2.5093	1.8800	2.1293	2.7811	3.4478	2.5664	2.7506	2.7056
O2	1.3507		2.2558	2.3847	3.7078	4.1872	2.8526	0.9752	2.6766	3.9948	4.5142	3.8663	2.5858	3.0909
O3	1.2167	2.2558		2.4491	2.7921	2.8013	3.5114	2.2938	3.0860	2.8203	3.8755	2.0929	3.8940	3.4942
C4	1.5321	2.3847	2.4491		1.5341	2.4451	1.4617	3.2209	1.1031	2.1635	2.1453	2.6465	2.0555	2.0529
C5	2.5051	3.7078	2.7921	1.5341		1.4100	2.4605	4.3816	2.1493	1.1088	1.0990	1.9153	3.3556	2.7305
O6	2.9129	4.1872	2.8013	2.4451	1.4100		3.7130	4.6904	2.6699	2.0951	2.0353	0.9711	4.4796	4.0424
N7	2.5093	2.8526	3.5114	1.4617	2.4605	3.7130		3.7503	2.0859	2.7054	2.6588	3.9754	1.0204	1.0219
H8	1.8800	0.9752	2.2938	3.2209	4.3816	4.6904	3.7503		3.5458	4.5554	5.2885	4.1878	3.5008	3.8376
H9	2.1293	2.6766	3.0860	1.1031	2.1493	2.6699	2.0859	3.5458		3.0646	2.4598	3.0213	2.3613	2.9449
H10	2.7811	3.9948	2.8203	2.1635	1.1088	2.0951	2.7054	4.5554	3.0646		1.7843	2.2702	3.6630	2.5437
H11	3.4478	4.5142	3.8755	2.1453	1.0990	2.0353	2.6588	5.2885	2.4598	1.7843		2.8175	3.5774	3.0557
H12	2.5664	3.8663	2.0929	2.6465	1.9153	0.9711	3.9754	4.1878	3.0213	2.2702	2.8175		4.6702	4.1681
H13	2.7506	2.5858	3.8940	2.0555	3.3556	4.4796	1.0204	3.5008	2.3613	3.6630	3.5774	4.6702		1.6416
H14	2.7056	3.0909	3.4942	2.0529	2.7305	4.0424	1.0219	3.8376	2.9449	2.5437	3.0557	4.1681	1.6416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.743	C1	C4	C5	109.574
C1	C4	N7	113.874	C1	C4	H9	106.676
O2	C1	O3	122.872	O2	C1	C4	111.470
O3	C1	C4	125.607	C4	C5	O6	112.231
C4	C5	H10	108.821	C4	C5	H11	107.985
C4	N7	H13	110.553	C4	N7	H14	110.244
C5	C4	N7	110.411	C5	C4	H9	108.056
C5	O6	H12	105.614	O6	C5	H10	112.010
O6	C5	H11	107.786	N7	C4	H9	108.018
H10	C5	H11	107.832	H13	N7	H14	106.986

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: TPSSh/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	0.236
2	O	-0.183
3	O	-0.283
4	C	-0.103
5	C	0.182
6	O	-0.291
7	N	-0.173
8	H	0.165
9	H	0.069
10	H	0.010
11	H	0.042
12	H	0.149
13	H	0.094
14	H	0.086

	x	y	z	Total
	3.525	0.593	0.671	3.637
CHELPG
AIM
ESP

	x	y	z
x	8.322	0.147	0.057
y	0.147	7.776	0.028
z	0.057	0.028	5.718

<r²>	216.380
(<r²>)^1/2	14.710

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)