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	hartrees
Energy at 0K	-398.818733
Energy at 298.15K	-398.828774
HF Energy	-398.818733
Nuclear repulsion energy	325.920610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3778	3621	34.87
2	A	3766	3609	131.89
3	A	3621	3470	3.47
4	A	3529	3382	0.82
5	A	3128	2998	22.88
6	A	3055	2928	12.79
7	A	2974	2850	67.98
8	A	1822	1746	238.28
9	A	1674	1604	35.32
10	A	1519	1455	1.52
11	A	1454	1394	48.06
12	A	1398	1340	11.84
13	A	1391	1333	64.96
14	A	1382	1325	32.13
15	A	1323	1268	11.19
16	A	1241	1189	6.59
17	A	1209	1159	26.07
18	A	1191	1141	173.14
19	A	1158	1110	46.96
20	A	1121	1074	112.04
21	A	1032	990	38.88
22	A	998	956	1.38
23	A	878	841	187.07
24	A	813	779	38.66
25	A	743	712	40.33
26	A	655	628	89.61
27	A	590	565	167.78
28	A	566	542	37.51
29	A	535	513	33.45
30	A	423	405	8.17
31	A	316	303	4.95
32	A	300	287	8.36
33	A	251	240	27.93
34	A	228	218	14.72
35	A	165	158	1.97
36	A	30	28	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.777	-0.545	-0.001
O2	2.060	-0.344	-0.352
O3	0.395	-1.563	0.536
C4	-0.088	0.677	-0.311
C5	-1.516	0.445	0.190
O6	-2.106	-0.695	-0.379
N7	0.441	1.923	0.225
H8	2.550	-1.145	-0.114
H9	-0.126	0.765	-1.404
H10	-1.502	0.397	1.291
H11	-2.114	1.314	-0.095
H12	-1.635	-1.451	-0.007
H13	1.342	2.142	-0.184
H14	0.565	1.861	1.230

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3451	1.2133	1.5291	2.5049	2.9117	2.5010	1.8747	2.1211	2.7844	3.4389	2.5771	2.7511	2.7103
O2	1.3451		2.2469	2.3788	3.7017	4.1807	2.8448	0.9688	2.6671	3.9924	4.4988	3.8729	2.5921	3.0981
O3	1.2133	2.2469		2.4435	2.7940	2.8009	3.5009	2.2891	3.0747	2.8311	3.8700	2.1045	3.8912	3.4978
C4	1.5291	2.3788	2.4435		1.5304	2.4410	1.4558	3.2120	1.0974	2.1547	2.1347	2.6485	2.0511	2.0496
C5	2.5049	3.7017	2.7940	1.5304		1.4042	2.4524	4.3760	2.1381	1.1022	1.0930	1.9101	3.3445	2.7230
O6	2.9117	4.1807	2.8009	2.4410	1.4042		3.7022	4.6847	2.6645	2.0843	2.0293	0.9649	4.4693	4.0314
N7	2.5010	2.8448	3.5009	1.4558	2.4524	3.7022		3.7382	2.0779	2.6909	2.6463	3.9685	1.0135	1.0150
H8	1.8747	0.9688	2.2891	3.2120	4.3760	4.6847	3.7382		3.5314	4.5576	5.2726	4.1975	3.5016	3.8443
H9	2.1211	2.6671	3.0747	1.0974	2.1381	2.6645	2.0779	3.5314		3.0478	2.4425	3.0226	2.3543	2.9356
H10	2.7844	3.9924	2.8311	2.1547	1.1022	2.0843	2.6909	4.5576	3.0478		1.7710	2.2620	3.6481	2.5334
H11	3.4389	4.4988	3.8700	2.1347	1.0930	2.0293	2.6463	5.2726	2.4425	1.7710		2.8078	3.5554	3.0387
H12	2.5771	3.8729	2.1045	2.6485	1.9101	0.9649	3.9685	4.1975	3.0226	2.2620	2.8078		4.6693	4.1635
H13	2.7511	2.5921	3.8912	2.0511	3.3445	4.4693	1.0135	3.5016	2.3543	3.6481	3.5554	4.6693		1.6379
H14	2.7103	3.0981	3.4978	2.0496	2.7230	4.0314	1.0150	3.8443	2.9356	2.5334	3.0387	4.1635	1.6379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.110	C1	C4	C5	109.918
C1	C4	N7	113.809	C1	C4	H9	106.560
O2	C1	O3	122.788	O2	C1	C4	111.553
O3	C1	C4	125.613	C4	C5	O6	112.504
C4	C5	H10	108.777	C4	C5	H11	107.760
C4	N7	H13	111.060	C4	N7	H14	110.842
C5	C4	N7	110.397	C5	C4	H9	107.775
C5	O6	H12	105.971	O6	C5	H10	111.965
O6	C5	H11	108.062	N7	C4	H9	108.125
H10	C5	H11	107.567	H13	N7	H14	107.698

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3PW91/6-31G**

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	0.596
2	O	-0.495
3	O	-0.490
4	C	-0.115
5	C	0.028
6	O	-0.558
7	N	-0.615
8	H	0.342
9	H	0.184
10	H	0.100
11	H	0.151
12	H	0.337
13	H	0.275
14	H	0.262

	x	y	z	Total
	3.599	0.345	0.708	3.684
CHELPG
AIM
ESP

	x	y	z
x	7.847	0.210	0.010
y	0.210	7.538	-0.023
z	0.010	-0.023	5.488

<r²>	215.791
(<r²>)^1/2	14.690

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)