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	hartrees
Energy at 0K	-393.526694
Energy at 298.15K	-393.536441
HF Energy	-393.526694
Nuclear repulsion energy	319.191621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3307	7.31
2	A	3697	3272	7.20
3	A	3515	3111	181.21
4	A	3510	3106	66.84
5	A	3397	3006	8.24
6	A	3363	2976	1.96
7	A	3227	2856	32.98
8	A	1854	1641	9.55
9	A	1835	1624	39.98
10	A	1725	1527	124.63
11	A	1671	1479	1.03
12	A	1506	1332	1.04
13	A	1489	1317	26.80
14	A	1474	1305	1.67
15	A	1405	1244	10.25
16	A	1331	1178	2.43
17	A	1290	1142	5.01
18	A	1249	1105	71.84
19	A	1219	1079	48.95
20	A	1142	1011	23.18
21	A	1076	952	19.17
22	A	1031	913	5.70
23	A	963	852	83.65
24	A	844	747	127.29
25	A	800	708	20.28
26	A	681	603	17.33
27	A	643	569	69.97
28	A	567	502	14.37
29	A	510	452	47.86
30	A	419	371	8.72
31	A	333	295	1.17
32	A	320	284	3.15
33	A	250	221	41.65
34	A	237	210	14.74
35	A	176	156	0.05
36	A	63	56	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.789	-0.560	0.013
O2	2.102	-0.355	-0.366
O3	0.381	-1.603	0.548
C4	-0.081	0.700	-0.313
C5	-1.539	0.452	0.192
O6	-2.145	-0.700	-0.399
N7	0.449	1.969	0.232
H8	2.590	-1.199	-0.126
H9	-0.104	0.795	-1.413
H10	-1.519	0.394	1.300
H11	-2.148	1.328	-0.086
H12	-1.629	-1.454	0.016
H13	1.377	2.179	-0.182
H14	0.568	1.899	1.260

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3822	1.2409	1.5658	2.5455	2.9662	2.5611	1.9155	2.1609	2.8101	3.4931	2.5778	2.8084	2.7663
O2	1.3822		2.3147	2.4254	3.7717	4.2615	2.9135	1.0037	2.6995	4.0563	4.5798	3.9084	2.6423	3.1746
O3	1.2409	2.3147		2.5014	2.8347	2.8441	3.5864	2.3448	3.1354	2.8573	3.9225	2.0839	3.9785	3.5790
C4	1.5658	2.4254	2.5014		1.5632	2.4953	1.4795	3.2822	1.1038	2.1830	2.1720	2.6721	2.0810	2.0820
C5	2.5455	3.7717	2.8347	1.5632		1.4290	2.5018	4.4583	2.1801	1.1104	1.1024	1.9154	3.4098	2.7709
O6	2.9662	4.2615	2.8441	2.4953	1.4290		3.7751	4.7688	2.7258	2.1157	2.0525	1.0029	4.5539	4.1070
N7	2.5611	2.9135	3.5864	1.4795	2.5018	3.7751		3.8395	2.0945	2.7381	2.6936	4.0096	1.0366	1.0372
H8	1.9155	1.0037	2.3448	3.2822	4.4583	4.7688	3.8395		3.5904	4.6320	5.3695	4.2288	3.5895	3.9503
H9	2.1609	2.6995	3.1354	1.1038	2.1801	2.7258	2.0945	3.5904		3.0862	2.4940	3.0699	2.3712	2.9684
H10	2.8101	4.0563	2.8573	2.1830	1.1104	2.1157	2.7381	4.6320	3.0862		1.7859	2.2528	3.7105	2.5736
H11	3.4931	4.5798	3.9225	2.1720	1.1024	2.0525	2.6936	5.3695	2.4940	1.7859		2.8316	3.6267	3.0840
H12	2.5778	3.9084	2.0839	2.6721	1.9154	1.0029	4.0096	4.2288	3.0699	2.2528	2.8316		4.7188	4.1969
H13	2.8084	2.6423	3.9785	2.0810	3.4098	4.5539	1.0366	3.5895	2.3712	3.7105	3.6267	4.7188		1.6760
H14	2.7663	3.1746	3.5790	2.0820	2.7709	4.1070	1.0372	3.9503	2.9684	2.5736	3.0840	4.1969	1.6760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	105.708	C1	C4	C5	108.879
C1	C4	N7	114.466	C1	C4	H9	106.806
O2	C1	O3	123.779	O2	C1	C4	110.560
O3	C1	C4	125.658	C4	C5	O6	112.931
C4	C5	H10	108.281	C4	C5	H11	107.889
C4	N7	H13	110.362	C4	N7	H14	110.405
C5	C4	N7	110.586	C5	C4	H9	108.425
C5	O6	H12	102.505	O6	C5	H10	112.241
O6	C5	H11	107.654	N7	C4	H9	107.452
H10	C5	H11	107.628	H13	N7	H14	107.841

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3PW91/STO-3G

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	0.199
2	O	-0.216
3	O	-0.216
4	C	-0.022
5	C	-0.060
6	O	-0.283
7	N	-0.364
8	H	0.220
9	H	0.098
10	H	0.054
11	H	0.085
12	H	0.183
13	H	0.165
14	H	0.157

	x	y	z	Total
	3.680	-0.923	0.784	3.874
CHELPG
AIM
ESP

	x	y	z
x	5.374	0.029	0.113
y	0.029	4.827	-0.030
z	0.113	-0.030	2.783

<r²>	219.441
(<r²>)^1/2	14.814

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)