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	hartrees
Energy at 0K	-398.952004
Energy at 298.15K	-398.962094
HF Energy	-398.952004
Nuclear repulsion energy	326.980421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3626	48.62
2	A	3783	3611	58.15
3	A	3629	3464	2.21
4	A	3544	3382	0.50
5	A	3148	3005	23.78
6	A	3072	2932	16.44
7	A	3004	2867	63.35
8	A	1831	1748	280.62
9	A	1728	1649	42.80
10	A	1521	1452	2.89
11	A	1461	1395	50.44
12	A	1417	1352	3.20
13	A	1411	1347	41.70
14	A	1396	1333	35.23
15	A	1339	1278	7.87
16	A	1261	1204	19.27
17	A	1217	1161	63.80
18	A	1197	1143	180.75
19	A	1161	1108	23.23
20	A	1125	1074	116.37
21	A	1047	999	36.41
22	A	1011	965	0.33
23	A	898	857	199.35
24	A	830	792	33.65
25	A	758	723	38.20
26	A	661	631	105.64
27	A	584	558	20.54
28	A	570	544	224.84
29	A	527	503	14.88
30	A	441	420	8.23
31	A	308	294	5.98
32	A	292	279	11.38
33	A	261	249	33.73
34	A	222	212	6.70
35	A	169	161	2.92
36	A	32	30	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.769	-0.546	-0.004
O2	2.050	-0.354	-0.347
O3	0.385	-1.555	0.531
C4	-0.085	0.677	-0.312
C5	-1.508	0.452	0.186
O6	-2.096	-0.690	-0.372
N7	0.449	1.917	0.224
H8	2.540	-1.150	-0.110
H9	-0.123	0.765	-1.402
H10	-1.501	0.405	1.284
H11	-2.105	1.314	-0.106
H12	-1.642	-1.450	0.001
H13	1.348	2.132	-0.184
H14	0.573	1.855	1.226

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3397	1.2053	1.5228	2.4930	2.8926	2.4943	1.8741	2.1144	2.7774	3.4254	2.5755	2.7454	2.7043
O2	1.3397		2.2331	2.3706	3.6863	4.1599	2.8366	0.9645	2.6626	3.9800	4.4840	3.8673	2.5880	3.0873
O3	1.2053	2.2331		2.4315	2.7796	2.7782	3.4865	2.2849	3.0627	2.8214	3.8522	2.0979	3.8772	3.4847
C4	1.5228	2.3706	2.4315		1.5244	2.4330	1.4530	3.2043	1.0945	2.1511	2.1288	2.6548	2.0459	2.0459
C5	2.4930	3.6863	2.7796	1.5244		1.4012	2.4450	4.3631	2.1304	1.0992	1.0895	1.9155	3.3338	2.7164
O6	2.8926	4.1599	2.7782	2.4330	1.4012		3.6926	4.6663	2.6594	2.0735	2.0225	0.9603	4.4568	4.0197
N7	2.4943	2.8366	3.4865	1.4530	2.4450	3.6926		3.7273	2.0736	2.6859	2.6452	3.9703	1.0102	1.0118
H8	1.8741	0.9645	2.2849	3.2043	4.3631	4.6663	3.7273		3.5258	4.5482	5.2585	4.1946	3.4925	3.8316
H9	2.1144	2.6626	3.0627	1.0945	2.1304	2.6594	2.0736	3.5258		3.0406	2.4311	3.0306	2.3486	2.9293
H10	2.7774	3.9800	2.8214	2.1511	1.0992	2.0735	2.6859	4.5482	3.0406		1.7685	2.2598	3.6406	2.5309
H11	3.4254	4.4840	3.8522	2.1288	1.0895	2.0225	2.6452	5.2585	2.4311	1.7685		2.8049	3.5495	3.0399
H12	2.5755	3.8673	2.0979	2.6548	1.9155	0.9603	3.9703	4.1946	3.0306	2.2598	2.8049		4.6697	4.1628
H13	2.7454	2.5880	3.8772	2.0459	3.3338	4.4568	1.0102	3.4925	2.3486	3.6406	3.5495	4.6697		1.6329
H14	2.7043	3.0873	3.4847	2.0459	2.7164	4.0197	1.0118	3.8316	2.9293	2.5309	3.0399	4.1628	1.6329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.738	C1	C4	C5	109.797
C1	C4	N7	113.883	C1	C4	H9	106.630
O2	C1	O3	122.590	O2	C1	C4	111.668
O3	C1	C4	125.676	C4	C5	O6	112.465
C4	C5	H10	109.079	C4	C5	H11	107.903
C4	N7	H13	111.044	C4	N7	H14	110.940
C5	C4	N7	110.387	C5	C4	H9	107.741
C5	O6	H12	106.925	O6	C5	H10	111.477
O6	C5	H11	107.936	N7	C4	H9	108.146
H10	C5	H11	107.805	H13	N7	H14	107.716

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: mPW1PW91/6-311G*

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	0.472
2	O	-0.520
3	O	-0.373
4	C	-0.248
5	C	-0.197
6	O	-0.567
7	N	-0.746
8	H	0.410
9	H	0.262
10	H	0.189
11	H	0.240
12	H	0.407
13	H	0.344
14	H	0.325

	x	y	z	Total
	3.496	0.266	0.773	3.590
CHELPG
AIM
ESP

	x	y	z
x	7.915	0.143	-0.188
y	0.143	7.720	-0.141
z	-0.188	-0.141	5.810

<r²>	214.575
(<r²>)^1/2	14.648

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)