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	hartrees
Energy at 0K	-398.667859
Energy at 298.15K	-398.677631
HF Energy	-398.667859
Nuclear repulsion energy	324.288107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3633	3608	53.65
2	A	3613	3589	54.99
3	A	3490	3466	2.55
4	A	3403	3379	0.98
5	A	3031	3010	18.83
6	A	2974	2954	13.13
7	A	2899	2879	52.90
8	A	1727	1715	239.86
9	A	1605	1594	28.30
10	A	1443	1433	3.70
11	A	1386	1376	46.89
12	A	1344	1335	2.47
13	A	1336	1327	18.92
14	A	1327	1318	28.90
15	A	1268	1260	6.29
16	A	1201	1193	11.93
17	A	1148	1140	1.81
18	A	1112	1104	154.16
19	A	1089	1082	88.77
20	A	1054	1047	103.00
21	A	990	984	32.03
22	A	962	956	1.05
23	A	843	838	157.70
24	A	789	784	21.64
25	A	718	713	19.86
26	A	611	607	78.60
27	A	566	562	9.20
28	A	539	536	161.19
29	A	494	491	19.56
30	A	433	430	9.54
31	A	279	277	3.14
32	A	274	272	14.36
33	A	254	253	21.41
34	A	201	199	4.02
35	A	146	145	3.88
36	A	30	29	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	-0.539	0.007
O2	2.073	-0.331	-0.382
O3	0.432	-1.556	0.569
C4	-0.094	0.674	-0.307
C5	-1.525	0.426	0.192
O6	-2.125	-0.711	-0.395
N7	0.415	1.936	0.231
H8	2.580	-1.128	-0.143
H9	-0.134	0.760	-1.404
H10	-1.510	0.362	1.296
H11	-2.128	1.300	-0.082
H12	-1.658	-1.484	-0.039
H13	1.317	2.175	-0.175
H14	0.536	1.879	1.242

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3532	1.2167	1.5356	2.5182	2.9510	2.5138	1.8873	2.1309	2.7893	3.4540	2.6283	2.7704	2.7275
O2	1.3532		2.2579	2.3898	3.7210	4.2147	2.8748	0.9750	2.6654	4.0167	4.5169	3.9204	2.6260	3.1442
O3	1.2167	2.2579		2.4525	2.8105	2.8599	3.5081	2.3034	3.0949	2.8244	3.8906	2.1781	3.9062	3.5018
C4	1.5356	2.3898	2.4525		1.5351	2.4592	1.4635	3.2292	1.1014	2.1611	2.1404	2.6784	2.0650	2.0613
C5	2.5182	3.7210	2.8105	1.5351		1.4127	2.4586	4.4023	2.1432	1.1063	1.0971	1.9282	3.3574	2.7318
O6	2.9510	4.2147	2.8599	2.4592	1.4127		3.7211	4.7303	2.6734	2.0946	2.0352	0.9704	4.4972	4.0579
N7	2.5138	2.8748	3.5081	1.4635	2.4586	3.7211		3.7707	2.0873	2.7049	2.6403	4.0083	1.0180	1.0197
H8	1.8873	0.9750	2.3034	3.2292	4.4023	4.7303	3.7707		3.5390	4.5850	5.2986	4.2550	3.5370	3.8913
H9	2.1309	2.6654	3.0949	1.1014	2.1432	2.6734	2.0873	3.5390		3.0566	2.4531	3.0373	2.3704	2.9499
H10	2.7893	4.0167	2.8244	2.1611	1.1063	2.0946	2.7049	4.5850	3.0566		1.7782	2.2827	3.6666	2.5477
H11	3.4540	4.5169	3.8906	2.1404	1.0971	2.0352	2.6403	5.2986	2.4531	1.7782		2.8238	3.5563	3.0311
H12	2.6283	3.9204	2.1781	2.6784	1.9282	0.9704	4.0083	4.2550	3.0373	2.2827	2.8238		4.7183	4.2149
H13	2.7704	2.6260	3.9062	2.0650	3.3574	4.4972	1.0180	3.5370	2.3704	3.6666	3.5563	4.7183		1.6448
H14	2.7275	3.1442	3.5018	2.0613	2.7318	4.0579	1.0197	3.8913	2.9499	2.5477	3.0311	4.2149	1.6448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.191	C1	C4	C5	110.183
C1	C4	N7	113.881	C1	C4	H9	106.661
O2	C1	O3	122.857	O2	C1	C4	111.485
O3	C1	C4	125.626	C4	C5	O6	113.006
C4	C5	H10	108.715	C4	C5	H11	107.642
C4	N7	H13	111.383	C4	N7	H14	110.959
C5	C4	N7	110.126	C5	C4	H9	107.618
C5	O6	H12	106.540	O6	C5	H10	111.936
O6	C5	H11	107.703	N7	C4	H9	108.107
H10	C5	H11	107.609	H13	N7	H14	107.648

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: PBEPBE/cc-pVTZ

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	0.240
2	O	-0.229
3	O	-0.295
4	C	-0.037
5	C	0.024
6	O	-0.330
7	N	-0.285
8	H	0.208
9	H	0.103
10	H	0.045
11	H	0.095
12	H	0.206
13	H	0.133
14	H	0.124

	x	y	z	Total
	2.986	0.597	0.536	3.092
CHELPG
AIM
ESP

	x	y	z
x	9.372	-0.052	-0.276
y	-0.052	9.080	-0.157
z	-0.276	-0.157	6.940

<r²>	216.501
(<r²>)^1/2	14.714

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)