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	hartrees
Energy at 0K	-393.469997
Energy at 298.15K	-393.479426
HF Energy	-393.469997
Nuclear repulsion energy	314.295288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3472	3213	17.26
2	A	3467	3208	19.14
3	A	3283	3038	21.15
4	A	3257	3014	11.44
5	A	3231	2989	2.42
6	A	3203	2964	243.07
7	A	3056	2828	54.79
8	A	1798	1663	7.30
9	A	1728	1598	0.29
10	A	1656	1532	151.58
11	A	1617	1496	1.07
12	A	1447	1338	1.75
13	A	1410	1305	4.17
14	A	1399	1294	17.21
15	A	1341	1241	10.29
16	A	1278	1182	3.00
17	A	1228	1136	2.18
18	A	1190	1101	21.37
19	A	1142	1057	102.92
20	A	1061	982	22.97
21	A	1029	952	6.89
22	A	944	874	11.98
23	A	904	837	52.54
24	A	850	787	136.03
25	A	749	693	8.24
26	A	649	600	39.25
27	A	614	568	33.93
28	A	538	498	13.18
29	A	482	446	40.76
30	A	398	368	7.60
31	A	321	297	0.99
32	A	310	287	1.17
33	A	234	217	22.69
34	A	209	193	27.75
35	A	170	157	0.36
36	A	62	57	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	-0.561	0.014
O2	2.108	-0.356	-0.369
O3	0.388	-1.604	0.553
C4	-0.083	0.699	-0.314
C5	-1.547	0.452	0.193
O6	-2.151	-0.704	-0.400
N7	0.450	1.974	0.232
H8	2.607	-1.194	-0.131
H9	-0.107	0.793	-1.415
H10	-1.530	0.391	1.304
H11	-2.156	1.328	-0.086
H12	-1.649	-1.470	0.005
H13	1.374	2.194	-0.182
H14	0.568	1.914	1.260

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3845	1.2430	1.5695	2.5561	2.9771	2.5668	1.9259	2.1644	2.8229	3.5040	2.6065	2.8216	2.7800
O2	1.3845		2.3171	2.4330	3.7852	4.2738	2.9220	1.0034	2.7061	4.0734	4.5938	3.9370	2.6598	3.1903
O3	1.2430	2.3171		2.5061	2.8460	2.8577	3.5930	2.3578	3.1411	2.8677	3.9344	2.1135	3.9923	3.5933
C4	1.5695	2.4330	2.5061		1.5685	2.5005	1.4852	3.2943	1.1054	2.1918	2.1783	2.6946	2.0916	2.0921
C5	2.5561	3.7852	2.8460	1.5685		1.4325	2.5109	4.4791	2.1851	1.1124	1.1032	1.9339	3.4215	2.7838
O6	2.9771	4.2738	2.8577	2.5005	1.4325		3.7859	4.7905	2.7293	2.1184	2.0558	1.0022	4.5684	4.1235
N7	2.5668	2.9220	3.5930	1.4852	2.5109	3.7859		3.8493	2.1011	2.7519	2.7037	4.0396	1.0362	1.0369
H8	1.9259	1.0034	2.3578	3.2943	4.4791	4.7905	3.8493		3.6000	4.6564	5.3895	4.2667	3.6052	3.9686
H9	2.1644	2.7061	3.1411	1.1054	2.1851	2.7293	2.1011	3.6000		3.0947	2.5004	3.0853	2.3824	2.9778
H10	2.8229	4.0734	2.8677	2.1918	1.1124	2.1184	2.7519	4.6564	3.0947		1.7889	2.2727	3.7268	2.5929
H11	3.5040	4.5938	3.9344	2.1783	1.1032	2.0558	2.7037	5.3895	2.5004	1.7889		2.8453	3.6363	3.0947
H12	2.6065	3.9370	2.1135	2.6946	1.9339	1.0022	4.0396	4.2667	3.0853	2.2727	2.8453		4.7539	4.2361
H13	2.8216	2.6598	3.9923	2.0916	3.4215	4.5684	1.0362	3.6052	2.3824	3.7268	3.6363	4.7539		1.6753
H14	2.7800	3.1903	3.5933	2.0921	2.7838	4.1235	1.0369	3.9686	2.9778	2.5929	3.0947	4.2361	1.6753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.413	C1	C4	C5	109.092
C1	C4	N7	114.313	C1	C4	H9	106.744
O2	C1	O3	123.643	O2	C1	C4	110.742
O3	C1	C4	125.612	C4	C5	O6	112.784
C4	C5	H10	108.490	C4	C5	H11	107.971
C4	N7	H13	110.846	C4	N7	H14	110.842
C5	C4	N7	110.592	C5	C4	H9	108.373
C5	O6	H12	103.770	O6	C5	H10	112.084
O6	C5	H11	107.627	N7	C4	H9	107.494
H10	C5	H11	107.682	H13	N7	H14	107.825

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: BLYP/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	0.169
2	O	-0.182
3	O	-0.191
4	C	-0.019
5	C	-0.056
6	O	-0.256
7	N	-0.336
8	H	0.203
9	H	0.089
10	H	0.046
11	H	0.076
12	H	0.160
13	H	0.152
14	H	0.145

	x	y	z	Total
	3.574	-1.060	0.775	3.808
CHELPG
AIM
ESP

	x	y	z
x	6.129	-0.048	0.121
y	-0.048	5.344	-0.026
z	0.121	-0.026	2.933

<r²>	225.193
(<r²>)^1/2	15.006

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)