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	hartrees
Energy at 0K	-398.899824
Energy at 298.15K	-398.910056
HF Energy	-398.899824
Nuclear repulsion energy	326.955866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3845	3845	55.45
2	A	3807	3807	69.13
3	A	3618	3618	5.11
4	A	3532	3532	1.13
5	A	3172	3172	17.16
6	A	3098	3098	11.35
7	A	3038	3038	46.95
8	A	1860	1860	294.86
9	A	1721	1721	45.93
10	A	1527	1527	3.39
11	A	1461	1461	44.39
12	A	1424	1424	12.45
13	A	1416	1416	62.05
14	A	1398	1398	17.57
15	A	1342	1342	9.23
16	A	1268	1268	25.42
17	A	1221	1221	118.06
18	A	1201	1201	134.82
19	A	1165	1165	14.53
20	A	1139	1139	117.17
21	A	1054	1054	33.78
22	A	1019	1019	1.20
23	A	912	912	198.74
24	A	836	836	30.04
25	A	763	763	36.77
26	A	656	656	114.36
27	A	592	592	8.34
28	A	577	577	243.31
29	A	530	530	20.36
30	A	449	449	7.24
31	A	318	318	17.71
32	A	305	305	15.09
33	A	274	274	22.20
34	A	233	233	1.90
35	A	182	182	2.98
36	A	47	47	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.760	-0.551	-0.007
O2	2.046	-0.370	-0.336
O3	0.360	-1.555	0.524
C4	-0.081	0.680	-0.320
C5	-1.501	0.466	0.190
O6	-2.093	-0.678	-0.369
N7	0.469	1.914	0.222
H8	2.534	-1.170	-0.100
H9	-0.120	0.767	-1.410
H10	-1.484	0.415	1.288
H11	-2.095	1.332	-0.099
H12	-1.649	-1.447	0.003
H13	1.374	2.116	-0.186
H14	0.592	1.844	1.226

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3405	1.2036	1.5231	2.4869	2.8786	2.4926	1.8817	2.1163	2.7651	3.4215	2.5700	2.7434	2.6992
O2	1.3405		2.2335	2.3720	3.6824	4.1513	2.8305	0.9667	2.6713	3.9646	4.4838	3.8643	2.5799	3.0750
O3	1.2036	2.2335		2.4287	2.7670	2.7538	3.4831	2.2948	3.0594	2.8043	3.8406	2.0783	3.8742	3.4780
C4	1.5231	2.3720	2.4287		1.5242	2.4284	1.4552	3.2108	1.0947	2.1499	2.1287	2.6622	2.0486	2.0483
C5	2.4869	3.6824	2.7670	1.5242		1.4037	2.4458	4.3641	2.1351	1.0992	1.0898	1.9271	3.3365	2.7120
O6	2.8786	4.1513	2.7538	2.4284	1.4037		3.6924	4.6615	2.6585	2.0762	2.0285	0.9625	4.4568	4.0143
N7	2.4926	2.8305	3.4831	1.4552	2.4458	3.6924		3.7252	2.0796	2.6828	2.6491	3.9786	1.0125	1.0141
H8	1.8817	0.9667	2.2948	3.2108	4.3641	4.6615	3.7252		3.5371	4.5374	5.2625	4.1940	3.4865	3.8230
H9	2.1163	2.6713	3.0594	1.0947	2.1351	2.6585	2.0796	3.5371		3.0434	2.4372	3.0392	2.3557	2.9350
H10	2.7651	3.9646	2.8043	2.1499	1.0992	2.0762	2.6828	4.5374	3.0434		1.7714	2.2683	3.6376	2.5208
H11	3.4215	4.4838	3.8406	2.1287	1.0898	2.0285	2.6491	5.2625	2.4372	1.7714		2.8166	3.5573	3.0394
H12	2.5700	3.8643	2.0783	2.6622	1.9271	0.9625	3.9786	4.1940	3.0392	2.2683	2.8166		4.6766	4.1650
H13	2.7434	2.5799	3.8742	2.0486	3.3365	4.4568	1.0125	3.4865	2.3557	3.6376	3.5573	4.6766		1.6369
H14	2.6992	3.0750	3.4780	2.0483	2.7120	4.0143	1.0141	3.8230	2.9350	2.5208	3.0394	4.1650	1.6369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.201	C1	C4	C5	109.394
C1	C4	N7	113.606	C1	C4	H9	106.743
O2	C1	O3	122.701	O2	C1	C4	111.699
O3	C1	C4	125.522	C4	C5	O6	112.009
C4	C5	H10	108.998	C4	C5	H11	107.898
C4	N7	H13	110.958	C4	N7	H14	110.833
C5	C4	N7	110.327	C5	C4	H9	108.113
C5	O6	H12	107.601	O6	C5	H10	111.522
O6	C5	H11	108.223	N7	C4	H9	108.455
H10	C5	H11	108.045	H13	N7	H14	107.747

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: M06-2X/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	0.498
2	O	-0.542
3	O	-0.384
4	C	-0.266
5	C	-0.211
6	O	-0.580
7	N	-0.745
8	H	0.418
9	H	0.276
10	H	0.200
11	H	0.250
12	H	0.414
13	H	0.346
14	H	0.326

	x	y	z	Total
	3.349	0.176	0.834	3.456
CHELPG
AIM
ESP

	x	y	z
x	7.712	0.176	-0.211
y	0.176	7.612	-0.172
z	-0.211	-0.172	5.795

<r²>	214.391
(<r²>)^1/2	14.642

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)