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	hartrees
Energy at 0K	-399.117133
Energy at 298.15K	-399.127003
HF Energy	-399.117133
Nuclear repulsion energy	325.524215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3727	3609	52.79
2	A	3704	3586	61.99
3	A	3554	3442	2.23
4	A	3469	3359	0.87
5	A	3102	3004	21.49
6	A	3050	2953	13.66
7	A	2980	2885	50.03
8	A	1772	1716	259.88
9	A	1662	1609	27.32
10	A	1505	1458	3.00
11	A	1425	1380	39.45
12	A	1390	1346	1.99
13	A	1381	1337	23.85
14	A	1371	1327	30.62
15	A	1308	1266	12.33
16	A	1236	1196	14.50
17	A	1176	1139	4.98
18	A	1142	1106	199.96
19	A	1112	1077	58.66
20	A	1073	1039	105.66
21	A	1014	982	30.38
22	A	985	954	0.69
23	A	870	843	162.96
24	A	807	782	17.93
25	A	734	711	21.12
26	A	619	599	84.21
27	A	578	560	11.46
28	A	543	526	169.95
29	A	499	483	19.96
30	A	438	425	9.62
31	A	279	270	4.00
32	A	274	265	26.53
33	A	258	250	10.75
34	A	199	192	3.11
35	A	148	143	3.82
36	A	36	35	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	-0.537	0.007
O2	2.065	-0.336	-0.379
O3	0.427	-1.547	0.568
C4	-0.095	0.673	-0.309
C5	-1.520	0.427	0.193
O6	-2.112	-0.711	-0.393
N7	0.416	1.932	0.229
H8	2.570	-1.127	-0.139
H9	-0.131	0.761	-1.399
H10	-1.508	0.359	1.289
H11	-2.125	1.291	-0.082
H12	-1.645	-1.480	-0.043
H13	1.314	2.166	-0.174
H14	0.537	1.874	1.235

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3483	1.2109	1.5305	2.5087	2.9330	2.5067	1.8825	2.1225	2.7783	3.4405	2.6100	2.7591	2.7170
O2	1.3483		2.2463	2.3842	3.7096	4.1936	2.8692	0.9692	2.6580	4.0033	4.5043	3.8964	2.6195	3.1336
O3	1.2109	2.2463		2.4431	2.7980	2.8405	3.4953	2.2953	3.0832	2.8096	3.8716	2.1612	3.8886	3.4867
C4	1.5305	2.3842	2.4431		1.5315	2.4480	1.4614	3.2200	1.0941	2.1566	2.1347	2.6660	2.0573	2.0553
C5	2.5087	3.7096	2.7980	1.5315		1.4101	2.4525	4.3882	2.1389	1.0988	1.0899	1.9253	3.3459	2.7223
O6	2.9330	4.1936	2.8405	2.4480	1.4101		3.7098	4.7072	2.6649	2.0835	2.0262	0.9650	4.4795	4.0433
N7	2.5067	2.8692	3.4953	1.4614	2.4525	3.7098		3.7599	2.0792	2.7013	2.6388	3.9950	1.0126	1.0142
H8	1.8825	0.9692	2.2953	3.2200	4.3882	4.7072	3.7599		3.5281	4.5690	5.2816	4.2305	3.5243	3.8766
H9	2.1225	2.6580	3.0832	1.0941	2.1389	2.6649	2.0792	3.5281		3.0469	2.4478	3.0246	2.3591	2.9363
H10	2.7783	4.0033	2.8096	2.1566	1.0988	2.0835	2.7013	4.5690	3.0469		1.7694	2.2750	3.6566	2.5452
H11	3.4405	4.5043	3.8716	2.1347	1.0899	2.0262	2.6388	5.2816	2.4478	1.7694		2.8123	3.5504	3.0264
H12	2.6100	3.8964	2.1612	2.6660	1.9253	0.9650	3.9950	4.2305	3.0246	2.2750	2.8123		4.6972	4.1999
H13	2.7591	2.6195	3.8886	2.0573	3.3459	4.4795	1.0126	3.5243	2.3591	3.6566	3.5504	4.6972		1.6353
H14	2.7170	3.1336	3.4867	2.0553	2.7223	4.0433	1.0142	3.8766	2.9363	2.5452	3.0264	4.1999	1.6353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.517	C1	C4	C5	110.033
C1	C4	N7	113.801	C1	C4	H9	106.758
O2	C1	O3	122.650	O2	C1	C4	111.670
O3	C1	C4	125.644	C4	C5	O6	112.584
C4	C5	H10	109.036	C4	C5	H11	107.860
C4	N7	H13	111.218	C4	N7	H14	110.948
C5	C4	N7	110.033	C5	C4	H9	107.946
C5	O6	H12	106.807	O6	C5	H10	111.687
O6	C5	H11	107.600	N7	C4	H9	108.039
H10	C5	H11	107.888	H13	N7	H14	107.570

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: TPSSh/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	0.283
2	O	-0.263
3	O	-0.334
4	C	0.016
5	C	0.076
6	O	-0.367
7	N	-0.313
8	H	0.220
9	H	0.090
10	H	0.035
11	H	0.080
12	H	0.219
13	H	0.135
14	H	0.125

	x	y	z	Total
	3.008	0.745	0.579	3.153
CHELPG
AIM
ESP

	x	y	z
x	8.920	0.001	-0.266
y	0.001	8.740	-0.181
z	-0.266	-0.181	6.739

<r²>	214.844
(<r²>)^1/2	14.658

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)