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	hartrees
Energy at 0K	-396.645889
Energy at 298.15K	-396.655992
HF Energy	-396.645889
Nuclear repulsion energy	325.115356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3580	3418	3.70
2	A	3548	3387	33.58
3	A	3481	3323	0.84
4	A	3428	3273	100.05
5	A	3169	3025	21.44
6	A	3102	2961	5.88
7	A	2998	2862	68.94
8	A	1755	1675	163.57
9	A	1737	1658	18.33
10	A	1577	1506	0.88
11	A	1489	1422	89.42
12	A	1416	1351	12.82
13	A	1404	1341	32.06
14	A	1398	1334	26.87
15	A	1350	1288	10.80
16	A	1263	1206	16.69
17	A	1212	1157	4.14
18	A	1175	1122	19.03
19	A	1142	1090	210.32
20	A	1063	1014	84.91
21	A	1046	998	51.46
22	A	983	939	9.17
23	A	814	777	35.14
24	A	737	704	65.11
25	A	725	692	267.92
26	A	683	652	161.19
27	A	659	629	165.66
28	A	567	542	3.45
29	A	541	517	60.10
30	A	412	394	10.05
31	A	316	302	3.43
32	A	292	279	8.53
33	A	253	241	5.14
34	A	226	216	52.54
35	A	172	165	1.20
36	A	55	53	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.716	-0.579	0.003
O2	2.032	-0.455	-0.329
O3	0.241	-1.580	0.526
C4	-0.047	0.693	-0.324
C5	-1.471	0.531	0.194
O6	-2.104	-0.617	-0.378
N7	0.569	1.910	0.216
H8	2.535	-1.277	-0.106
H9	-0.083	0.776	-1.415
H10	-1.427	0.493	1.294
H11	-2.030	1.423	-0.090
H12	-1.657	-1.416	-0.014
H13	1.476	2.107	-0.210
H14	0.665	1.879	1.234

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3623	1.2253	1.5199	2.4603	2.8462	2.5027	1.9506	2.1184	2.7224	3.3999	2.5171	2.8001	2.7491
O2	1.3623		2.2813	2.3750	3.6761	4.1391	2.8337	0.9885	2.6772	3.9367	4.4811	3.8253	2.6248	3.1233
O3	1.2253	2.2813		2.4445	2.7383	2.6910	3.5195	2.3989	3.0698	2.7699	3.8151	1.9801	3.9582	3.5561
C4	1.5199	2.3750	2.4445		1.5236	2.4397	1.4665	3.2549	1.0951	2.1360	2.1256	2.6723	2.0811	2.0825
C5	2.4603	3.6761	2.7383	1.5236		1.4301	2.4625	4.4049	2.1387	1.1020	1.0902	1.9671	3.3662	2.7314
O6	2.8462	4.1391	2.6910	2.4397	1.4301		3.7261	4.6931	2.6648	2.1177	2.0616	0.9851	4.5018	4.0611
N7	2.5027	2.8337	3.5195	1.4665	2.4625	3.7261		3.7579	2.0909	2.6749	2.6618	4.0093	1.0213	1.0226
H8	1.9506	0.9885	2.3989	3.2549	4.4049	4.6931	3.7579		3.5745	4.5598	5.3031	4.1955	3.5473	3.9047
H9	2.1184	2.6772	3.0698	1.0951	2.1387	2.6648	2.0909	3.5745		3.0375	2.4421	3.0411	2.3779	2.9651
H10	2.7224	3.9367	2.7699	2.1360	1.1020	2.1177	2.6749	4.5598	3.0375		1.7731	2.3257	3.6465	2.5103
H11	3.3999	4.4811	3.8151	2.1256	1.0902	2.0616	2.6618	5.3031	2.4421	1.7731		2.8646	3.5739	3.0370
H12	2.5171	3.8253	1.9801	2.6723	1.9671	0.9851	4.0093	4.1955	3.0411	2.3257	2.8646		4.7194	4.2198
H13	2.8001	2.6248	3.9582	2.0811	3.3662	4.5018	1.0213	3.5473	2.3779	3.6465	3.5739	4.7194		1.6717
H14	2.7491	3.1233	3.5561	2.0825	2.7314	4.0611	1.0226	3.9047	2.9651	2.5103	3.0370	4.2198	1.6717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	111.148	C1	C4	C5	107.878
C1	C4	N7	113.857	C1	C4	H9	107.091
O2	C1	O3	123.590	O2	C1	C4	110.865
O3	C1	C4	125.522	C4	C5	O6	111.332
C4	C5	H10	107.803	C4	C5	H11	107.664
C4	N7	H13	112.316	C4	N7	H14	112.349
C5	C4	N7	110.866	C5	C4	H9	108.399
C5	O6	H12	107.647	O6	C5	H10	112.874
O6	C5	H11	109.025	N7	C4	H9	108.560
H10	C5	H11	107.960	H13	N7	H14	109.755

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: mPW1PW91/3-21G

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	0.683
2	O	-0.576
3	O	-0.512
4	C	-0.259
5	C	-0.138
6	O	-0.592
7	N	-0.687
8	H	0.388
9	H	0.295
10	H	0.186
11	H	0.255
12	H	0.364
13	H	0.303
14	H	0.291

	x	y	z	Total
	4.140	0.088	0.749	4.208
CHELPG
AIM
ESP

	x	y	z
x	7.151	0.243	0.137
y	0.243	6.692	0.047
z	0.137	0.047	4.676

<r²>	215.105
(<r²>)^1/2	14.666

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)