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	hartrees
Energy at 0K	-396.237554
Energy at 298.15K	-396.247605
HF Energy	-395.985938
Nuclear repulsion energy	322.980346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3535	3535	1.25
2	A	3489	3489	23.88
3	A	3441	3441	54.39
4	A	3439	3439	15.84
5	A	3173	3173	21.37
6	A	3108	3108	6.53
7	A	3009	3009	64.85
8	A	1752	1752	36.21
9	A	1704	1704	116.70
10	A	1595	1595	0.57
11	A	1483	1483	85.12
12	A	1424	1424	2.71
13	A	1412	1412	7.72
14	A	1383	1383	40.30
15	A	1369	1369	8.34
16	A	1269	1269	16.54
17	A	1210	1210	6.68
18	A	1161	1161	19.78
19	A	1118	1118	193.74
20	A	1047	1047	85.73
21	A	1034	1034	43.82
22	A	976	976	16.40
23	A	809	809	81.17
24	A	773	773	197.71
25	A	718	718	60.32
26	A	658	658	82.02
27	A	649	649	240.48
28	A	560	560	2.56
29	A	531	531	57.24
30	A	411	411	7.84
31	A	315	315	5.10
32	A	296	296	9.12
33	A	251	251	7.55
34	A	231	231	46.36
35	A	172	172	0.77
36	A	50	50	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	-0.582	0.007
O2	2.044	-0.453	-0.336
O3	0.249	-1.589	0.533
C4	-0.048	0.694	-0.322
C5	-1.480	0.531	0.193
O6	-2.118	-0.622	-0.382
N7	0.567	1.922	0.217
H8	2.550	-1.274	-0.116
H9	-0.081	0.776	-1.412
H10	-1.440	0.493	1.293
H11	-2.038	1.422	-0.091
H12	-1.679	-1.426	-0.018
H13	1.476	2.116	-0.206
H14	0.664	1.891	1.235

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3700	1.2312	1.5273	2.4757	2.8687	2.5175	1.9571	2.1226	2.7367	3.4138	2.5469	2.8085	2.7615
O2	1.3700		2.2951	2.3854	3.6963	4.1656	2.8505	0.9900	2.6800	3.9600	4.4985	3.8612	2.6335	3.1404
O3	1.2312	2.2951		2.4562	2.7567	2.7162	3.5390	2.4115	3.0798	2.7863	3.8324	2.0124	3.9716	3.5738
C4	1.5273	2.3854	2.4562		1.5304	2.4540	1.4747	3.2661	1.0936	2.1413	2.1318	2.6922	2.0866	2.0887
C5	2.4757	3.6963	2.7567	1.5304		1.4381	2.4742	4.4267	2.1428	1.1011	1.0892	1.9782	3.3768	2.7442
O6	2.8687	4.1656	2.7162	2.4540	1.4381		3.7466	4.7213	2.6762	2.1235	2.0661	0.9856	4.5209	4.0829
N7	2.5175	2.8505	3.5390	1.4747	2.4742	3.7466		3.7763	2.0947	2.6875	2.6701	4.0378	1.0213	1.0228
H8	1.9571	0.9900	2.4115	3.2661	4.4267	4.7213	3.7763		3.5787	4.5856	5.3221	4.2334	3.5573	3.9242
H9	2.1226	2.6800	3.0798	1.0936	2.1428	2.6762	2.0947	3.5787		3.0399	2.4479	3.0566	2.3818	2.9675
H10	2.7367	3.9600	2.7863	2.1413	1.1011	2.1235	2.6875	4.5856	3.0399		1.7709	2.3359	3.6575	2.5265
H11	3.4138	4.4985	3.8324	2.1318	1.0892	2.0661	2.6701	5.3221	2.4479	1.7709		2.8711	3.5833	3.0465
H12	2.5469	3.8612	2.0124	2.6922	1.9782	0.9856	4.0378	4.2334	3.0566	2.3359	2.8711		4.7463	4.2497
H13	2.8085	2.6335	3.9716	2.0866	3.3768	4.5209	1.0213	3.5573	2.3818	3.6575	3.5833	4.7463		1.6690
H14	2.7615	3.1404	3.5738	2.0887	2.7442	4.0829	1.0228	3.9242	2.9675	2.5265	3.0465	4.2497	1.6690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	111.031	C1	C4	C5	108.124
C1	C4	N7	113.971	C1	C4	H9	107.002
O2	C1	O3	123.758	O2	C1	C4	110.723
O3	C1	C4	125.503	C4	C5	O6	111.481
C4	C5	H10	107.807	C4	C5	H11	107.744
C4	N7	H13	112.156	C4	N7	H14	112.236
C5	C4	N7	110.820	C5	C4	H9	108.346
C5	O6	H12	107.953	O6	C5	H10	112.830
O6	C5	H11	108.893	N7	C4	H9	108.379
H10	C5	H11	107.904	H13	N7	H14	109.468

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B2PLYP/3-21G*

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	0.661
2	O	-0.564
3	O	-0.490
4	C	-0.216
5	C	-0.088
6	O	-0.584
7	N	-0.656
8	H	0.375
9	H	0.264
10	H	0.161
11	H	0.228
12	H	0.352
13	H	0.286
14	H	0.272

	x	y	z	Total
	3.951	-0.074	0.814	4.035
CHELPG
AIM
ESP

	x	y	z
x	7.192	0.279	0.108
y	0.279	6.739	0.020
z	0.108	0.020	4.658

<r²>	218.211
(<r²>)^1/2	14.772

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)