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	hartrees
Energy at 0K	-396.741250
Energy at 298.15K	-396.751668
HF Energy	-396.741250
Nuclear repulsion energy	328.174631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4168	3762	82.57
2	A	4123	3722	126.92
3	A	3849	3474	8.26
4	A	3751	3386	2.91
5	A	3285	2965	33.66
6	A	3227	2913	19.57
7	A	3170	2862	57.79
8	A	2006	1811	351.27
9	A	1810	1633	42.95
10	A	1645	1484	2.70
11	A	1569	1416	32.28
12	A	1551	1400	51.95
13	A	1517	1369	64.17
14	A	1504	1357	6.03
15	A	1442	1301	21.83
16	A	1355	1223	45.81
17	A	1306	1179	154.20
18	A	1283	1158	97.45
19	A	1226	1107	13.42
20	A	1212	1094	132.93
21	A	1122	1013	36.27
22	A	1077	972	0.60
23	A	941	849	205.04
24	A	888	801	51.59
25	A	815	735	36.00
26	A	668	603	117.34
27	A	630	569	28.28
28	A	565	510	156.50
29	A	538	486	104.50
30	A	482	435	5.98
31	A	326	294	9.74
32	A	316	285	25.81
33	A	294	265	22.48
34	A	229	207	1.66
35	A	178	161	3.92
36	A	44	39	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.803	-0.520	0.014
O2	2.056	-0.306	-0.369
O3	0.472	-1.532	0.549
C4	-0.107	0.659	-0.305
C5	-1.528	0.407	0.194
O6	-2.102	-0.724	-0.383
N7	0.387	1.915	0.221
H8	2.574	-1.070	-0.150
H9	-0.139	0.734	-1.387
H10	-1.527	0.342	1.281
H11	-2.130	1.260	-0.085
H12	-1.672	-1.489	-0.035
H13	1.267	2.163	-0.184
H14	0.502	1.883	1.215

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3272	1.1920	1.5232	2.5154	2.9398	2.4792	1.8616	2.1033	2.7892	3.4331	2.6588	2.7294	2.7031
O2	1.3272		2.2036	2.3698	3.6976	4.1794	2.8405	0.9483	2.6342	3.9976	4.4792	3.9255	2.5987	3.1170
O3	1.1920	2.2036		2.4214	2.8079	2.8544	3.4639	2.2635	3.0426	2.8358	3.8691	2.2221	3.8496	3.4793
C4	1.5232	2.3698	2.4214		1.5267	2.4285	1.4492	3.1942	1.0857	2.1519	2.1221	2.6709	2.0408	2.0443
C5	2.5154	3.6976	2.8079	1.5267		1.3938	2.4381	4.3737	2.1300	1.0891	1.0811	1.9152	3.3221	2.7095
O6	2.9398	4.1794	2.8544	2.4285	1.3938		3.6783	4.6952	2.6433	2.0590	2.0069	0.9444	4.4411	4.0167
N7	2.4792	2.8405	3.4639	1.4492	2.4381	3.6783		3.7191	2.0638	2.6951	2.6195	3.9870	0.9992	1.0010
H8	1.8616	0.9483	2.2635	3.1942	4.3737	4.6952	3.7191		3.4853	4.5674	5.2506	4.2685	3.4871	3.8569
H9	2.1033	2.6342	3.0426	1.0857	2.1300	2.6433	2.0638	3.4853		3.0332	2.4369	3.0200	2.3382	2.9159
H10	2.7892	3.9976	2.8358	2.1519	1.0891	2.0590	2.6951	4.5674	3.0332		1.7533	2.2597	3.6421	2.5485
H11	3.4331	4.4792	3.8691	2.1221	1.0811	2.0069	2.6195	5.2506	2.4369	1.7533		2.7877	3.5165	3.0012
H12	2.6588	3.9255	2.2221	2.6709	1.9152	0.9444	3.9870	4.2685	3.0200	2.2597	2.7877		4.6897	4.2021
H13	2.7294	2.5987	3.8496	2.0408	3.3221	4.4411	0.9992	3.4871	2.3382	3.6421	3.5165	4.6897		1.6182
H14	2.7031	3.1170	3.4793	2.0443	2.7095	4.0167	1.0010	3.8569	2.9159	2.5485	3.0012	4.2021	1.6182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.638	C1	C4	C5	111.133
C1	C4	N7	113.020	C1	C4	H9	106.242
O2	C1	O3	121.928	O2	C1	C4	112.306
O3	C1	C4	125.765	C4	C5	O6	112.441
C4	C5	H10	109.567	C4	C5	H11	107.704
C4	N7	H13	111.608	C4	N7	H14	111.786
C5	C4	N7	110.005	C5	C4	H9	108.058
C5	O6	H12	108.453	O6	C5	H10	111.462
O6	C5	H11	107.695	N7	C4	H9	108.153
H10	C5	H11	107.775	H13	N7	H14	108.000

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HF/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	0.763
2	O	-0.603
3	O	-0.585
4	C	-0.064
5	C	0.142
6	O	-0.659
7	N	-0.696
8	H	0.364
9	H	0.173
10	H	0.097
11	H	0.145
12	H	0.361
13	H	0.291
14	H	0.272

	x	y	z	Total
	3.190	0.583	0.703	3.318
CHELPG
AIM
ESP

	x	y	z
x	6.677	0.205	-0.205
y	0.205	6.792	-0.235
z	-0.205	-0.235	5.399

<r²>	213.454
(<r²>)^1/2	14.610

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

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

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)