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	hartrees
Energy at 0K	-398.555090
Energy at 298.15K	-398.565253
HF Energy	-398.555090
Nuclear repulsion energy	326.964911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3608	53.84
2	A	3732	3588	161.32
3	A	3598	3459	4.55
4	A	3515	3380	1.06
5	A	3128	3008	22.51
6	A	3054	2937	12.42
7	A	2969	2854	70.42
8	A	1833	1763	252.53
9	A	1656	1592	32.57
10	A	1488	1430	3.34
11	A	1461	1404	45.38
12	A	1400	1346	116.26
13	A	1387	1334	9.00
14	A	1378	1325	3.59
15	A	1316	1266	11.01
16	A	1238	1190	12.14
17	A	1220	1173	30.23
18	A	1204	1158	150.43
19	A	1170	1125	48.25
20	A	1137	1093	94.31
21	A	1041	1001	39.42
22	A	1005	966	0.77
23	A	906	871	160.68
24	A	821	789	30.82
25	A	755	726	36.97
26	A	660	635	79.49
27	A	602	579	147.76
28	A	572	550	15.13
29	A	549	528	45.52
30	A	423	407	7.50
31	A	322	309	4.41
32	A	307	295	8.95
33	A	249	240	16.52
34	A	230	221	20.31
35	A	168	162	1.64
36	A	41	40	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.766	-0.546	-0.003
O2	2.049	-0.353	-0.343
O3	0.373	-1.561	0.525
C4	-0.084	0.678	-0.312
C5	-1.505	0.453	0.193
O6	-2.097	-0.681	-0.375
N7	0.455	1.916	0.221
H8	2.524	-1.163	-0.099
H9	-0.124	0.763	-1.412
H10	-1.484	0.401	1.300
H11	-2.106	1.329	-0.088
H12	-1.615	-1.435	-0.011
H13	1.367	2.112	-0.186
H14	0.588	1.838	1.228

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3412	1.2099	1.5229	2.4894	2.8906	2.4916	1.8651	2.1194	2.7671	3.4317	2.5416	2.7313	2.6889
O2	1.3412		2.2418	2.3700	3.6838	4.1591	2.8295	0.9700	2.6661	3.9686	4.4902	3.8348	2.5625	3.0665
O3	1.2099	2.2418		2.4342	2.7737	2.7718	3.4913	2.2754	3.0658	2.8098	3.8568	2.0622	3.8712	3.4778
C4	1.5229	2.3700	2.4342		1.5245	2.4293	1.4514	3.1999	1.1034	2.1527	2.1357	2.6262	2.0437	2.0416
C5	2.4894	3.6838	2.7737	1.5245		1.4001	2.4458	4.3509	2.1401	1.1083	1.0991	1.9020	3.3378	2.7143
O6	2.8906	4.1591	2.7718	2.4293	1.4001		3.6894	4.6540	2.6558	2.0865	2.0309	0.9659	4.4533	4.0153
N7	2.4916	2.8295	3.4913	1.4514	2.4458	3.6894		3.7230	2.0804	2.6869	2.6456	3.9450	1.0172	1.0187
H8	1.8651	0.9700	2.2754	3.1999	4.3509	4.6540	3.7230		3.5272	4.5237	5.2582	4.1486	3.4745	3.8099
H9	2.1194	2.6661	3.0658	1.1034	2.1401	2.6558	2.0804	3.5272		3.0552	2.4500	3.0027	2.3541	2.9372
H10	2.7671	3.9686	2.8098	2.1527	1.1083	2.0865	2.6869	4.5237	3.0552		1.7825	2.2591	3.6415	2.5223
H11	3.4317	4.4902	3.8568	2.1357	1.0991	2.0309	2.6456	5.2582	2.4500	1.7825		2.8083	3.5611	3.0409
H12	2.5416	3.8348	2.0622	2.6262	1.9020	0.9659	3.9450	4.1486	3.0027	2.2591	2.8083		4.6365	4.1346
H13	2.7313	2.5625	3.8712	2.0437	3.3378	4.4533	1.0172	3.4745	2.3541	3.6415	3.5611	4.6365		1.6372
H14	2.6889	3.0665	3.4778	2.0416	2.7143	4.0153	1.0187	3.8099	2.9372	2.5223	3.0409	4.1346	1.6372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.489	C1	C4	C5	109.546
C1	C4	N7	113.779	C1	C4	H9	106.505
O2	C1	O3	122.894	O2	C1	C4	111.524
O3	C1	C4	125.538	C4	C5	O6	112.261
C4	C5	H10	108.671	C4	C5	H11	107.881
C4	N7	H13	110.536	C4	N7	H14	110.256
C5	C4	N7	110.524	C5	C4	H9	107.979
C5	O6	H12	105.532	O6	C5	H10	112.044
O6	C5	H11	108.100	N7	C4	H9	108.268
H10	C5	H11	107.700	H13	N7	H14	107.058

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: PBE1PBE/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	0.239
2	O	-0.176
3	O	-0.283
4	C	-0.135
5	C	0.164
6	O	-0.282
7	N	-0.173
8	H	0.165
9	H	0.080
10	H	0.015
11	H	0.051
12	H	0.148
13	H	0.098
14	H	0.090

	x	y	z	Total
	3.517	0.400	0.639	3.597
CHELPG
AIM
ESP

	x	y	z
x	8.004	0.153	0.039
y	0.153	7.542	0.035
z	0.039	0.035	5.637

<r²>	214.272
(<r²>)^1/2	14.638

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)