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	hartrees
Energy at 0K	-398.831295
Energy at 298.15K	-398.841461
HF Energy	-398.831295
Nuclear repulsion energy	327.190883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3857	3673	81.15
2	A	3819	3637	96.61
3	A	3619	3446	8.19
4	A	3528	3360	2.49
5	A	3142	2993	19.78
6	A	3081	2935	12.49
7	A	3020	2877	46.73
8	A	1869	1780	258.15
9	A	1659	1580	35.46
10	A	1506	1435	3.01
11	A	1451	1382	38.20
12	A	1413	1346	61.84
13	A	1406	1339	42.12
14	A	1380	1314	3.56
15	A	1328	1264	12.42
16	A	1251	1191	13.54
17	A	1210	1152	23.68
18	A	1195	1138	166.65
19	A	1165	1109	56.63
20	A	1139	1085	93.46
21	A	1044	994	30.01
22	A	1006	958	0.96
23	A	896	853	168.65
24	A	830	790	27.92
25	A	757	721	26.96
26	A	641	611	90.85
27	A	587	559	7.49
28	A	564	537	189.48
29	A	526	501	15.37
30	A	444	423	6.63
31	A	311	296	8.05
32	A	300	286	18.75
33	A	273	260	19.39
34	A	235	224	3.49
35	A	175	166	2.56
36	A	46	44	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.761	-0.549	-0.002
O2	2.044	-0.366	-0.342
O3	0.358	-1.551	0.529
C4	-0.082	0.679	-0.320
C5	-1.501	0.461	0.190
O6	-2.088	-0.680	-0.373
N7	0.465	1.913	0.222
H8	2.520	-1.172	-0.102
H9	-0.117	0.764	-1.412
H10	-1.477	0.410	1.289
H11	-2.098	1.330	-0.093
H12	-1.617	-1.435	-0.009
H13	1.374	2.107	-0.178
H14	0.582	1.838	1.226

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3398	1.2035	1.5229	2.4845	2.8759	2.4892	1.8690	2.1175	2.7557	3.4224	2.5370	2.7318	2.6904
O2	1.3398		2.2366	2.3689	3.6790	4.1440	2.8291	0.9656	2.6637	3.9570	4.4829	3.8277	2.5679	3.0746
O3	1.2035	2.2366		2.4270	2.7607	2.7493	3.4790	2.2837	3.0588	2.7918	3.8374	2.0504	3.8622	3.4676
C4	1.5229	2.3689	2.4270		1.5243	2.4240	1.4537	3.2004	1.0962	2.1467	2.1310	2.6309	2.0443	2.0431
C5	2.4845	3.6790	2.7607	1.5243		1.4002	2.4446	4.3499	2.1387	1.1007	1.0921	1.9090	3.3342	2.7045
O6	2.8759	4.1440	2.7493	2.4240	1.4002		3.6867	4.6424	2.6551	2.0790	2.0292	0.9614	4.4491	4.0034
N7	2.4892	2.8291	3.4790	1.4537	2.4446	3.6867		3.7202	2.0806	2.6771	2.6473	3.9484	1.0122	1.0138
H8	1.8690	0.9656	2.2837	3.2004	4.3499	4.6424	3.7202		3.5241	4.5182	5.2524	4.1462	3.4740	3.8180
H9	2.1175	2.6637	3.0588	1.0962	2.1387	2.6551	2.0806	3.5241		3.0448	2.4461	3.0085	2.3566	2.9334
H10	2.7557	3.9570	2.7918	2.1467	1.1007	2.0790	2.6771	4.5182	3.0448		1.7730	2.2600	3.6279	2.5068
H11	3.4224	4.4829	3.8374	2.1310	1.0921	2.0292	2.6473	5.2524	2.4461	1.7730		2.8077	3.5594	3.0306
H12	2.5370	3.8277	2.0504	2.6309	1.9090	0.9614	3.9484	4.1462	3.0085	2.2600	2.8077		4.6389	4.1319
H13	2.7318	2.5679	3.8622	2.0443	3.3342	4.4491	1.0122	3.4740	2.3566	3.6279	3.5594	4.6389		1.6342
H14	2.6904	3.0746	3.4676	2.0431	2.7045	4.0034	1.0138	3.8180	2.9334	2.5068	3.0306	4.1319	1.6342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.216	C1	C4	C5	109.242
C1	C4	N7	113.475	C1	C4	H9	106.764
O2	C1	O3	123.048	O2	C1	C4	111.527
O3	C1	C4	125.379	C4	C5	O6	111.897
C4	C5	H10	108.653	C4	C5	H11	107.929
C4	N7	H13	110.722	C4	N7	H14	110.522
C5	C4	N7	110.328	C5	C4	H9	108.297
C5	O6	H12	106.382	O6	C5	H10	111.912
O6	C5	H11	108.386	N7	C4	H9	108.552
H10	C5	H11	107.909	H13	N7	H14	107.527

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: M06-2X/6-31G(2df,p)

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	0.498
2	O	-0.442
3	O	-0.397
4	C	-0.155
5	C	-0.035
6	O	-0.487
7	N	-0.554
8	H	0.333
9	H	0.151
10	H	0.098
11	H	0.143
12	H	0.327
13	H	0.266
14	H	0.253

	x	y	z	Total
	3.151	0.308	0.657	3.233
CHELPG
AIM
ESP

	x	y	z
x	7.941	0.127	-0.139
y	0.127	7.695	-0.110
z	-0.139	-0.110	5.988

<r²>	213.606
(<r²>)^1/2	14.615

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)