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	hartrees
Energy at 0K	-396.966380
Energy at 298.15K	-396.976388
HF Energy	-396.966380
Nuclear repulsion energy	330.034243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3617	3559	53.87
2	A	3515	3459	7.18
3	A	3462	3407	238.00
4	A	3429	3374	2.47
5	A	3011	2963	19.84
6	A	2949	2902	10.97
7	A	2824	2779	76.44
8	A	1779	1751	194.62
9	A	1587	1562	43.98
10	A	1444	1421	55.78
11	A	1437	1414	13.83
12	A	1375	1353	125.32
13	A	1323	1302	7.11
14	A	1315	1294	7.61
15	A	1264	1244	7.92
16	A	1202	1183	4.02
17	A	1187	1168	2.06
18	A	1164	1146	22.75
19	A	1146	1127	242.00
20	A	1114	1096	34.74
21	A	1010	994	26.32
22	A	966	951	1.38
23	A	841	828	135.44
24	A	793	781	78.07
25	A	745	734	50.71
26	A	670	660	61.55
27	A	648	638	116.36
28	A	568	559	2.85
29	A	541	533	60.91
30	A	414	407	7.31
31	A	306	301	2.20
32	A	288	284	4.48
33	A	263	259	3.09
34	A	186	183	40.52
35	A	163	161	3.42
36	A	50	49	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.714	-0.559	-0.005
O2	2.007	-0.429	-0.316
O3	0.247	-1.548	0.508
C4	-0.057	0.695	-0.327
C5	-1.465	0.504	0.179
O6	-2.034	-0.644	-0.363
N7	0.526	1.896	0.219
H8	2.438	-1.269	-0.064
H9	-0.088	0.781	-1.429
H10	-1.433	0.466	1.288
H11	-2.063	1.382	-0.114
H12	-1.526	-1.379	0.021
H13	1.449	2.066	-0.181
H14	0.634	1.813	1.232

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3358	1.2091	1.5065	2.4322	2.7731	2.4721	1.8647	2.1130	2.7084	3.3903	2.3860	2.7316	2.6765
O2	1.3358		2.2429	2.3501	3.6297	4.0473	2.8085	0.9762	2.6630	3.9001	4.4598	3.6740	2.5611	3.0513
O3	1.2091	2.2429		2.4129	2.6933	2.6040	3.4675	2.2818	3.0482	2.7363	3.7830	1.8464	3.8713	3.4602
C4	1.5065	2.3501	2.4129		1.5090	2.3882	1.4424	3.1852	1.1056	2.1347	2.1317	2.5652	2.0418	2.0394
C5	2.4322	3.6297	2.6933	1.5090		1.3907	2.4296	4.2938	2.1353	1.1107	1.1016	1.8905	3.3260	2.6890
O6	2.7731	4.0473	2.6040	2.3882	1.3907		3.6525	4.5253	2.6373	2.0780	2.0408	0.9728	4.4168	3.9621
N7	2.4721	2.8085	3.4675	1.4424	2.4296	3.6525		3.7080	2.0824	2.6504	2.6606	3.8693	1.0205	1.0218
H8	1.8647	0.9762	2.2818	3.1852	4.2938	4.5253	3.7080		3.5271	4.4521	5.2237	3.9663	3.4804	3.7987
H9	2.1130	2.6630	3.0482	1.1056	2.1353	2.6373	2.0824	3.5271		3.0485	2.4480	2.9727	2.3601	2.9441
H10	2.7084	3.9001	2.7363	2.1347	1.1107	2.0780	2.6504	4.4521	3.0485		1.7899	2.2396	3.6092	2.4681
H11	3.3903	4.4598	3.7830	2.1317	1.1016	2.0408	2.6606	5.2237	2.4480	1.7899		2.8156	3.5788	3.0455
H12	2.3860	3.6740	1.8464	2.5652	1.8905	0.9728	3.8693	3.9663	2.9727	2.2396	2.8156		4.5562	4.0397
H13	2.7316	2.5611	3.8713	2.0418	3.3260	4.4168	1.0205	3.4804	2.3601	3.6092	3.5788	4.5562		1.6508
H14	2.6765	3.0513	3.4602	2.0394	2.6890	3.9621	1.0218	3.7987	2.9441	2.4681	3.0455	4.0397	1.6508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.482	C1	C4	C5	107.528
C1	C4	N7	113.910	C1	C4	H9	106.986
O2	C1	O3	123.530	O2	C1	C4	111.409
O3	C1	C4	125.021	C4	C5	O6	110.825
C4	C5	H10	108.188	C4	C5	H11	108.480
C4	N7	H13	110.828	C4	N7	H14	110.544
C5	C4	N7	110.794	C5	C4	H9	108.526
C5	O6	H12	104.850	O6	C5	H10	111.857
O6	C5	H11	109.385	N7	C4	H9	108.910
H10	C5	H11	108.005	H13	N7	H14	107.856

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: LSDA/6-31G(2df,p)

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	-0.337
3	O	-0.322
4	C	-0.220
5	C	-0.158
6	O	-0.383
7	N	-0.513
8	H	0.326
9	H	0.168
10	H	0.098
11	H	0.153
12	H	0.309
13	H	0.265
14	H	0.255

	x	y	z	Total
	3.697	0.302	0.692	3.773
CHELPG
AIM
ESP

	x	y	z
x	8.714	-0.002	0.154
y	-0.002	8.074	0.115
z	0.154	0.115	6.076

<r²>	209.069
(<r²>)^1/2	14.459

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)