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	hartrees
Energy at 0K	-398.683939
Energy at 298.15K	-398.694030
HF Energy	-398.299634
Nuclear repulsion energy	325.700706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3793	3793	44.61
2	A	3749	3749	51.00
3	A	3613	3613	1.88
4	A	3525	3525	0.58
5	A	3155	3155	23.36
6	A	3085	3085	15.43
7	A	3018	3018	58.43
8	A	1792	1792	248.64
9	A	1735	1735	39.05
10	A	1535	1535	2.40
11	A	1462	1462	50.97
12	A	1424	1424	2.55
13	A	1417	1417	21.48
14	A	1397	1397	34.13
15	A	1343	1343	6.46
16	A	1266	1266	15.45
17	A	1211	1211	24.83
18	A	1186	1186	217.32
19	A	1153	1153	44.22
20	A	1102	1102	100.75
21	A	1046	1046	39.48
22	A	1012	1012	0.27
23	A	913	913	201.04
24	A	826	826	22.98
25	A	750	750	34.53
26	A	654	654	107.07
27	A	584	584	6.77
28	A	561	561	238.12
29	A	522	522	14.58
30	A	445	445	7.47
31	A	306	306	6.16
32	A	292	292	16.24
33	A	267	267	30.56
34	A	221	221	3.72
35	A	172	172	3.27
36	A	35	35	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.775	-0.547	0.000
O2	2.058	-0.351	-0.357
O3	0.394	-1.560	0.543
C4	-0.086	0.677	-0.310
C5	-1.513	0.450	0.189
O6	-2.108	-0.693	-0.380
N7	0.446	1.926	0.227
H8	2.554	-1.147	-0.124
H9	-0.125	0.765	-1.400
H10	-1.504	0.396	1.286
H11	-2.109	1.314	-0.099
H12	-1.660	-1.459	-0.010
H13	1.344	2.144	-0.183
H14	0.570	1.863	1.230

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3463	1.2106	1.5286	2.5033	2.9122	2.5055	1.8812	2.1199	2.7822	3.4347	2.6007	2.7570	2.7139
O2	1.3463		2.2457	2.3777	3.7003	4.1804	2.8502	0.9664	2.6638	3.9938	4.4951	3.8957	2.6007	3.1042
O3	1.2106	2.2457		2.4418	2.7933	2.8047	3.5009	2.2985	3.0743	2.8256	3.8655	2.1300	3.8925	3.4962
C4	1.5286	2.3777	2.4418		1.5291	2.4438	1.4597	3.2137	1.0941	2.1541	2.1322	2.6704	2.0527	2.0516
C5	2.5033	3.7003	2.7933	1.5291		1.4084	2.4530	4.3805	2.1334	1.0989	1.0890	1.9244	3.3425	2.7240
O6	2.9122	4.1804	2.8047	2.4438	1.4084		3.7080	4.6915	2.6646	2.0805	2.0269	0.9614	4.4729	4.0371
N7	2.5055	2.8502	3.5009	1.4597	2.4530	3.7080		3.7429	2.0782	2.6953	2.6472	3.9934	1.0110	1.0128
H8	1.8812	0.9664	2.2985	3.2137	4.3805	4.6915	3.7429		3.5295	4.5653	5.2731	4.2278	3.5066	3.8512
H9	2.1199	2.6638	3.0743	1.0941	2.1334	2.6646	2.0782	3.5295		3.0423	2.4359	3.0392	2.3540	2.9333
H10	2.7822	3.9938	2.8256	2.1541	1.0989	2.0805	2.6953	4.5653	3.0423		1.7685	2.2684	3.6504	2.5409
H11	3.4347	4.4951	3.8655	2.1322	1.0890	2.0269	2.6472	5.2731	2.4359	1.7685		2.8107	3.5527	3.0404
H12	2.6007	3.8957	2.1300	2.6704	1.9244	0.9614	3.9934	4.2278	3.0392	2.2684	2.8107		4.6944	4.1888
H13	2.7570	2.6007	3.8925	2.0527	3.3425	4.4729	1.0110	3.5066	2.3540	3.6504	3.5527	4.6944		1.6350
H14	2.7139	3.1042	3.4962	2.0516	2.7240	4.0371	1.0128	3.8512	2.9333	2.5409	3.0404	4.1888	1.6350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.738	C1	C4	C5	109.908
C1	C4	N7	113.928	C1	C4	H9	106.687
O2	C1	O3	122.792	O2	C1	C4	111.441
O3	C1	C4	125.715	C4	C5	O6	112.529
C4	C5	H10	109.003	C4	C5	H11	107.875
C4	N7	H13	111.056	C4	N7	H14	110.852
C5	C4	N7	110.295	C5	C4	H9	107.683
C5	O6	H12	107.085	O6	C5	H10	111.565
O6	C5	H11	107.825	N7	C4	H9	108.078
H10	C5	H11	107.864	H13	N7	H14	107.777

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B2PLYP/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	0.438
2	O	-0.514
3	O	-0.352
4	C	-0.207
5	C	-0.176
6	O	-0.569
7	N	-0.734
8	H	0.404
9	H	0.249
10	H	0.180
11	H	0.230
12	H	0.400
13	H	0.335
14	H	0.317

	x	y	z	Total
	3.373	0.208	0.798	3.472
CHELPG
AIM
ESP

	x	y	z
x	7.916	0.146	-0.244
y	0.146	7.741	-0.194
z	-0.244	-0.194	5.883

<r²>	215.952
(<r²>)^1/2	14.695

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)