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	hartrees
Energy at 0K	-398.568451
Energy at 298.15K	-398.578551
HF Energy	-398.568451
Nuclear repulsion energy	326.812255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3799	3625	42.35
2	A	3785	3612	136.67
3	A	3637	3471	4.08
4	A	3545	3383	1.04
5	A	3139	2996	22.25
6	A	3066	2926	12.31
7	A	2984	2847	67.14
8	A	1840	1756	243.85
9	A	1678	1601	37.47
10	A	1521	1452	1.70
11	A	1464	1397	47.07
12	A	1405	1341	66.33
13	A	1402	1338	44.55
14	A	1389	1326	10.05
15	A	1329	1268	11.30
16	A	1247	1190	7.42
17	A	1218	1163	34.02
18	A	1202	1147	164.60
19	A	1168	1115	46.66
20	A	1134	1082	106.41
21	A	1041	993	39.15
22	A	1005	959	0.82
23	A	886	845	186.51
24	A	820	782	40.08
25	A	751	716	41.54
26	A	659	629	89.66
27	A	597	570	170.95
28	A	572	546	32.49
29	A	541	516	35.97
30	A	426	407	8.06
31	A	317	303	5.07
32	A	303	289	8.76
33	A	252	241	23.23
34	A	233	222	19.55
35	A	168	161	1.63
36	A	32	31	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.765	-0.548	-0.004
O2	2.050	-0.358	-0.340
O3	0.366	-1.563	0.524
C4	-0.082	0.680	-0.315
C5	-1.506	0.459	0.187
O6	-2.092	-0.684	-0.371
N7	0.459	1.916	0.223
H8	2.527	-1.165	-0.100
H9	-0.119	0.767	-1.408
H10	-1.489	0.417	1.288
H11	-2.102	1.327	-0.103
H12	-1.617	-1.434	0.005
H13	1.363	2.121	-0.183
H14	0.580	1.847	1.227

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3419	1.2113	1.5242	2.4913	2.8839	2.4934	1.8692	2.1173	2.7718	3.4275	2.5413	2.7415	2.6993
O2	1.3419		2.2438	2.3717	3.6863	4.1553	2.8318	0.9675	2.6668	3.9722	4.4874	3.8373	2.5771	3.0784
O3	1.2113	2.2438		2.4361	2.7755	2.7594	3.4930	2.2843	3.0651	2.8189	3.8518	2.0535	3.8817	3.4882
C4	1.5242	2.3717	2.4361		1.5255	2.4299	1.4521	3.2027	1.0972	2.1491	2.1316	2.6318	2.0454	2.0440
C5	2.4913	3.6863	2.7755	1.5255		1.4011	2.4459	4.3567	2.1358	1.1019	1.0927	1.9046	3.3365	2.7128
O6	2.8839	4.1553	2.7594	2.4299	1.4011		3.6906	4.6521	2.6596	2.0811	2.0295	0.9639	4.4550	4.0130
N7	2.4934	2.8318	3.4930	1.4521	2.4459	3.6906		3.7244	2.0767	2.6788	2.6476	3.9466	1.0127	1.0142
H8	1.8692	0.9675	2.2843	3.2027	4.3567	4.6521	3.7244		3.5278	4.5341	5.2573	4.1542	3.4866	3.8234
H9	2.1173	2.6668	3.0651	1.0972	2.1358	2.6596	2.0767	3.5278		3.0445	2.4390	3.0139	2.3519	2.9324
H10	2.7718	3.9722	2.8189	2.1491	1.1019	2.0811	2.6788	4.5341	3.0445		1.7719	2.2556	3.6342	2.5162
H11	3.4275	4.4874	3.8518	2.1316	1.0927	2.0295	2.6476	5.2573	2.4390	1.7719		2.8054	3.5562	3.0388
H12	2.5413	3.8373	2.0535	2.6318	1.9046	0.9639	3.9466	4.1542	3.0139	2.2556	2.8054		4.6428	4.1333
H13	2.7415	2.5771	3.8817	2.0454	3.3365	4.4550	1.0127	3.4866	2.3519	3.6342	3.5562	4.6428		1.6365
H14	2.6993	3.0784	3.4882	2.0440	2.7128	4.0130	1.0142	3.8234	2.9324	2.5162	3.0388	4.1333	1.6365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.955	C1	C4	C5	109.555
C1	C4	N7	113.786	C1	C4	H9	106.604
O2	C1	O3	122.923	O2	C1	C4	111.526
O3	C1	C4	125.500	C4	C5	O6	112.191
C4	C5	H10	108.686	C4	C5	H11	107.861
C4	N7	H13	110.905	C4	N7	H14	110.692
C5	C4	N7	110.435	C5	C4	H9	107.933
C5	O6	H12	105.801	O6	C5	H10	111.938
O6	C5	H11	108.308	N7	C4	H9	108.293
H10	C5	H11	107.677	H13	N7	H14	107.683

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HSEh1PBE/6-31G**

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	0.599
2	O	-0.495
3	O	-0.490
4	C	-0.120
5	C	0.029
6	O	-0.558
7	N	-0.613
8	H	0.341
9	H	0.185
10	H	0.099
11	H	0.151
12	H	0.336
13	H	0.274
14	H	0.261

	x	y	z	Total
	3.621	0.326	0.715	3.705
CHELPG
AIM
ESP

	x	y	z
x	7.795	0.208	0.016
y	0.208	7.481	-0.016
z	0.016	-0.016	5.472

<r²>	214.641
(<r²>)^1/2	14.651

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)