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	hartrees
Energy at 0K	-398.846100
Energy at 298.15K	-398.855938
HF Energy	-398.846100
Nuclear repulsion energy	323.995421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3642	56.96
2	A	3669	3617	50.26
3	A	3513	3463	1.04
4	A	3425	3376	0.53
5	A	3058	3014	27.68
6	A	2992	2949	19.06
7	A	2913	2872	67.90
8	A	1739	1714	248.21
9	A	1640	1617	29.52
10	A	1473	1452	2.71
11	A	1415	1395	53.07
12	A	1369	1350	1.95
13	A	1362	1342	8.17
14	A	1337	1318	30.75
15	A	1290	1272	6.16
16	A	1221	1203	11.35
17	A	1166	1149	3.54
18	A	1129	1112	165.00
19	A	1097	1081	108.57
20	A	1050	1035	104.58
21	A	1002	988	27.78
22	A	972	958	3.30
23	A	865	852	172.97
24	A	795	784	19.10
25	A	719	709	23.13
26	A	621	612	86.66
27	A	563	555	12.67
28	A	551	543	176.85
29	A	504	497	21.84
30	A	432	426	8.84
31	A	292	288	5.71
32	A	288	284	12.05
33	A	260	257	26.08
34	A	212	209	4.14
35	A	155	153	3.19
36	A	9	9	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	-0.542	-0.000
O2	2.091	-0.317	-0.326
O3	0.422	-1.591	0.498
C4	-0.096	0.672	-0.314
C5	-1.527	0.443	0.206
O6	-2.143	-0.701	-0.363
N7	0.426	1.941	0.207
H8	2.571	-1.131	-0.093
H9	-0.144	0.745	-1.410
H10	-1.501	0.388	1.310
H11	-2.127	1.315	-0.074
H12	-1.629	-1.455	-0.037
H13	1.346	2.125	-0.189
H14	0.558	1.866	1.215

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3620	1.2174	1.5346	2.5249	2.9581	2.5183	1.8798	2.1246	2.7967	3.4572	2.5841	2.7317	2.7076
O2	1.3620		2.2558	2.4007	3.7357	4.2522	2.8558	0.9728	2.7021	4.0097	4.5299	3.9012	2.5574	3.0809
O3	1.2174	2.2558		2.4594	2.8324	2.8483	3.5444	2.2760	3.0687	2.8763	3.9073	2.1237	3.8906	3.5337
C4	1.5346	2.4007	2.4594		1.5397	2.4654	1.4679	3.2269	1.0995	2.1657	2.1435	2.6365	2.0509	2.0473
C5	2.5249	3.7357	2.8324	1.5397		1.4183	2.4620	4.4004	2.1480	1.1055	1.0942	1.9164	3.3525	2.7190
O6	2.9581	4.2522	2.8483	2.4654	1.4183		3.7295	4.7417	2.6802	2.0962	2.0362	0.9693	4.4934	4.0469
N7	2.5183	2.8558	3.5444	1.4679	2.4620	3.7295		3.7586	2.0903	2.7103	2.6441	3.9774	1.0175	1.0196
H8	1.8798	0.9728	2.2760	3.2269	4.4004	4.7417	3.7586		3.5534	4.5669	5.2965	4.2130	3.4804	3.8400
H9	2.1246	2.7021	3.0687	1.0995	2.1480	2.6802	2.0903	3.5534		3.0601	2.4576	2.9883	2.3697	2.9393
H10	2.7967	4.0097	2.8763	2.1657	1.1055	2.0962	2.7103	4.5669	3.0601		1.7791	2.2859	3.6563	2.5370
H11	3.4572	4.5299	3.9073	2.1435	1.0942	2.0362	2.6441	5.2965	2.4576	1.7791		2.8144	3.5678	3.0291
H12	2.5841	3.9012	2.1237	2.6365	1.9164	0.9693	3.9774	4.2130	2.9883	2.2859	2.8144		4.6573	4.1693
H13	2.7317	2.5574	3.8906	2.0509	3.3525	4.4934	1.0175	3.4804	2.3697	3.6563	3.5678	4.6573		1.6302
H14	2.7076	3.0809	3.5337	2.0473	2.7190	4.0469	1.0196	3.8400	2.9393	2.5370	3.0291	4.1693	1.6302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.111	C1	C4	C5	110.392
C1	C4	N7	113.705	C1	C4	H9	106.580
O2	C1	O3	122.783	O2	C1	C4	111.362
O3	C1	C4	125.778	C4	C5	O6	112.958
C4	C5	H10	108.627	C4	C5	H11	107.593
C4	N7	H13	111.098	C4	N7	H14	110.591
C5	C4	N7	110.173	C5	C4	H9	107.590
C5	O6	H12	106.122	O6	C5	H10	112.009
O6	C5	H11	107.717	N7	C4	H9	108.135
H10	C5	H11	107.711	H13	N7	H14	107.566

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B97D3/6-311G**

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	0.358
2	O	-0.317
3	O	-0.346
4	C	-0.148
5	C	0.021
6	O	-0.386
7	N	-0.429
8	H	0.252
9	H	0.153
10	H	0.086
11	H	0.121
12	H	0.239
13	H	0.206
14	H	0.190

	x	y	z	Total
	3.176	0.434	0.641	3.269
CHELPG
AIM
ESP

	x	y	z
x	8.629	0.059	-0.249
y	0.059	8.349	-0.161
z	-0.249	-0.161	6.238

<r²>	217.586
(<r²>)^1/2	14.751

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)