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	hartrees
Energy at 0K	-396.536374
Energy at 298.15K	-396.546612
HF Energy	-396.536374
Nuclear repulsion energy	325.827927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4017	3627	62.26
2	A	3987	3600	107.16
3	A	3935	3553	21.45
4	A	3806	3437	8.85
5	A	3333	3009	20.84
6	A	3258	2941	11.19
7	A	3209	2898	42.41
8	A	1894	1710	304.61
9	A	1842	1663	41.68
10	A	1669	1507	3.90
11	A	1552	1401	10.17
12	A	1539	1390	28.82
13	A	1507	1361	9.49
14	A	1495	1350	48.18
15	A	1448	1308	37.86
16	A	1356	1224	21.35
17	A	1272	1149	20.20
18	A	1254	1133	267.02
19	A	1229	1109	23.18
20	A	1158	1045	77.43
21	A	1111	1003	94.05
22	A	1068	964	1.42
23	A	886	800	36.76
24	A	799	721	34.45
25	A	674	608	234.35
26	A	637	575	35.36
27	A	616	556	396.79
28	A	551	497	106.18
29	A	524	473	186.31
30	A	483	436	18.13
31	A	324	292	14.15
32	A	299	270	2.33
33	A	295	267	39.93
34	A	221	200	0.73
35	A	171	154	6.54
36	A	52	47	2.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.780	-0.539	0.013
O2	2.072	-0.369	-0.347
O3	0.398	-1.563	0.541
C4	-0.085	0.665	-0.310
C5	-1.514	0.463	0.191
O6	-2.133	-0.687	-0.375
N7	0.460	1.913	0.216
H8	2.663	-1.103	-0.171
H9	-0.115	0.738	-1.390
H10	-1.519	0.418	1.276
H11	-2.086	1.326	-0.106
H12	-1.800	-1.520	-0.049
H13	1.314	2.212	-0.212
H14	0.534	1.960	1.215

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3518	1.2136	1.5176	2.5099	2.9428	2.4807	1.9735	2.0981	2.7929	3.4215	2.7614	2.8116	2.7839
O2	1.3518		2.2400	2.3926	3.7205	4.2173	2.8497	0.9585	2.6645	4.0192	4.4967	4.0508	2.6936	3.1982
O3	1.2136	2.2400		2.4329	2.8071	2.8301	3.4909	2.4181	3.0470	2.8525	3.8637	2.2760	3.9568	3.5891
C4	1.5176	2.3926	2.4329		1.5274	2.4547	1.4598	3.2704	1.0827	2.1530	2.1170	2.7898	2.0884	2.0945
C5	2.5099	3.7205	2.8071	1.5274		1.4237	2.4493	4.4752	2.1283	1.0864	1.0766	2.0180	3.3494	2.7358
O6	2.9428	4.2173	2.8301	2.4547	1.4237		3.7193	4.8177	2.6703	2.0794	2.0314	0.9542	4.5071	4.0805
N7	2.4807	2.8497	3.4909	1.4598	2.4493	3.7193		3.7545	2.0713	2.6979	2.6327	4.1185	1.0010	1.0027
H8	1.9735	0.9585	2.4181	3.2704	4.4752	4.8177	3.7545		3.5487	4.6794	5.3340	4.4836	3.5796	3.9793
H9	2.0981	2.6645	3.0470	1.0827	2.1283	2.6703	2.0713	3.5487		3.0303	2.4243	3.1198	2.3673	2.9497
H10	2.7929	4.0192	2.8525	2.1530	1.0864	2.0794	2.6979	4.6794	3.0303		1.7480	2.3643	3.6695	2.5693
H11	3.4215	4.4967	3.8637	2.1170	1.0766	2.0314	2.6327	5.3340	2.4243	1.7480		2.8605	3.5152	3.0020
H12	2.7614	4.0508	2.2760	2.7898	2.0180	0.9542	4.1185	4.4836	3.1198	2.3643	2.8605		4.8635	4.3770
H13	2.8116	2.6936	3.9568	2.0884	3.3494	4.5071	1.0010	3.5796	2.3673	3.6695	3.5152	4.8635		1.6456
H14	2.7839	3.1982	3.5891	2.0945	2.7358	4.0805	1.0027	3.9793	2.9497	2.5693	3.0020	4.3770	1.6456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	116.303	C1	C4	C5	111.028
C1	C4	N7	112.841	C1	C4	H9	106.381
O2	C1	O3	121.561	O2	C1	C4	112.858
O3	C1	C4	125.581	C4	C5	O6	112.522
C4	C5	H10	109.758	C4	C5	H11	107.506
C4	N7	H13	114.855	C4	N7	H14	115.281
C5	C4	N7	110.132	C5	C4	H9	108.044
C5	O6	H12	114.692	O6	C5	H10	111.168
O6	C5	H11	107.869	N7	C4	H9	108.195
H10	C5	H11	107.821	H13	N7	H14	110.423

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	0.778
2	O	-0.734
3	O	-0.582
4	C	-0.072
5	C	0.063
6	O	-0.767
7	N	-0.849
8	H	0.443
9	H	0.237
10	H	0.154
11	H	0.206
12	H	0.432
13	H	0.356
14	H	0.337

	x	y	z	Total
	3.099	1.118	0.983	3.438
CHELPG
AIM
ESP

	x	y	z
x	6.139	0.326	-0.320
y	0.326	6.636	-0.350
z	-0.320	-0.350	5.103

<r²>	215.884
(<r²>)^1/2	14.693

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)