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	hartrees
Energy at 0K	-77.315888
Energy at 298.15K	-77.326177
HF Energy	-77.315888
Nuclear repulsion energy	182.136388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4149	3726	69.03
2	A	4096	3678	118.52
3	A	3848	3455	6.25
4	A	3751	3368	2.18
5	A	3336	2996	48.78
6	A	3301	2964	26.67
7	A	3239	2909	70.54
8	A	1987	1785	401.59
9	A	1830	1643	42.70
10	A	1638	1471	2.84
11	A	1573	1413	48.31
12	A	1554	1395	46.06
13	A	1509	1355	55.83
14	A	1497	1344	4.44
15	A	1431	1285	13.74
16	A	1356	1217	82.23
17	A	1300	1167	176.48
18	A	1267	1138	76.47
19	A	1223	1099	34.02
20	A	1198	1076	109.39
21	A	1122	1007	34.66
22	A	1070	960	1.49
23	A	962	864	211.32
24	A	887	797	20.51
25	A	813	730	30.09
26	A	662	594	103.79
27	A	630	566	58.21
28	A	548	492	106.59
29	A	505	453	162.42
30	A	483	434	3.50
31	A	317	285	38.05
32	A	307	275	22.78
33	A	289	259	4.61
34	A	215	193	0.53
35	A	166	149	4.69
36	A	46	41	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.830	-0.512	0.022
O2	2.079	-0.290	-0.407
O3	0.526	-1.529	0.590
C4	-0.116	0.660	-0.301
C5	-1.549	0.382	0.196
O6	-2.131	-0.750	-0.403
N7	0.353	1.939	0.232
H8	2.612	-1.053	-0.187
H9	-0.146	0.736	-1.387
H10	-1.556	0.303	1.288
H11	-2.159	1.237	-0.080
H12	-1.717	-1.531	-0.052
H13	1.234	2.206	-0.172
H14	0.472	1.902	1.231

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3388	1.2041	1.5409	2.5473	3.0008	2.5059	1.8733	2.1210	2.8223	3.4648	2.7448	2.7543	2.7237
O2	1.3388		2.2227	2.3948	3.7386	4.2350	2.8912	0.9558	2.6401	4.0551	4.5167	4.0097	2.6460	3.1739
O3	1.2041	2.2227		2.4492	2.8476	2.9409	3.4907	2.2760	3.0811	2.8602	3.9125	2.3327	3.8770	3.4909
C4	1.5409	2.3948	2.4492		1.5418	2.4612	1.4627	3.2233	1.0894	2.1743	2.1340	2.7256	2.0559	2.0582
C5	2.5473	3.7386	2.8476	1.5418		1.4061	2.4584	4.4174	2.1444	1.0951	1.0866	1.9364	3.3474	2.7328
O6	3.0008	4.2350	2.9409	2.4612	1.4061		3.7151	4.7570	2.6673	2.0734	2.0134	0.9515	4.4841	4.0593
N7	2.5059	2.8912	3.4907	1.4627	2.4584	3.7151		3.7722	2.0783	2.7270	2.6265	4.0510	1.0053	1.0069
H8	1.8733	0.9558	2.2760	3.2233	4.4174	4.7570	3.7722		3.5004	4.6247	5.2928	4.3571	3.5383	3.9141
H9	2.1210	2.6401	3.0811	1.0894	2.1444	2.6673	2.0783	3.5004		3.0551	2.4511	3.0647	2.3537	2.9325
H10	2.8223	4.0551	2.8602	2.1743	1.0951	2.0734	2.7270	4.6247	3.0551		1.7629	2.2779	3.6793	2.5834
H11	3.4648	4.5167	3.9125	2.1340	1.0866	2.0134	2.6265	5.2928	2.4511	1.7629		2.8040	3.5291	3.0139
H12	2.7448	4.0097	2.3327	2.7256	1.9364	0.9515	4.0510	4.3571	3.0647	2.2779	2.8040		4.7632	4.2695
H13	2.7543	2.6460	3.8770	2.0559	3.3474	4.4841	1.0053	3.5383	2.3537	3.6793	3.5291	4.7632		1.6258
H14	2.7237	3.1739	3.4909	2.0582	2.7328	4.0593	1.0069	3.9141	2.9325	2.5834	3.0139	4.2695	1.6258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.290	C1	C4	C5	111.447
C1	C4	N7	113.058	C1	C4	H9	106.214
O2	C1	O3	121.786	O2	C1	C4	112.337
O3	C1	C4	125.877	C4	C5	O6	113.128
C4	C5	H10	109.934	C4	C5	H11	107.292
C4	N7	H13	111.473	C4	N7	H14	111.568
C5	C4	N7	109.788	C5	C4	H9	107.941
C5	O6	H12	108.904	O6	C5	H10	111.372
O6	C5	H11	107.044	N7	C4	H9	108.154
H10	C5	H11	107.807	H13	N7	H14	107.799

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HF/CEP-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	-0.064
2	O	-0.446
3	O	-0.252
4	C	0.212
5	C	-0.105
6	O	-0.595
7	N	-0.686
8	H	0.470
9	H	0.140
10	H	0.096
11	H	0.160
12	H	0.448
13	H	0.326
14	H	0.298

	x	y	z	Total
	3.085	0.591	0.722	3.223
CHELPG
AIM
ESP

	x	y	z
x	6.681	0.163	-0.267
y	0.163	6.983	-0.260
z	-0.267	-0.260	5.655

<r²>	175.068
(<r²>)^1/2	13.231

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)