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	hartrees
Energy at 0K	-396.645889
Energy at 298.15K	-396.655972
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	3400	3.70
2	A	3548	3369	33.58
3	A	3481	3306	0.84
4	A	3428	3255	100.05
5	A	3169	3009	21.44
6	A	3102	2945	5.88
7	A	2998	2847	68.94
8	A	1755	1666	163.57
9	A	1737	1650	18.33
10	A	1577	1498	0.88
11	A	1489	1414	89.42
12	A	1416	1344	12.82
13	A	1404	1334	32.06
14	A	1398	1327	26.87
15	A	1350	1282	10.80
16	A	1263	1200	16.69
17	A	1212	1150	4.14
18	A	1175	1116	19.03
19	A	1142	1084	210.32
20	A	1063	1009	84.91
21	A	1046	993	51.46
22	A	983	934	9.17
23	A	814	773	35.14
24	A	737	700	65.11
25	A	725	688	267.92
26	A	683	649	161.19
27	A	659	626	165.66
28	A	567	539	3.45
29	A	541	514	60.10
30	A	412	391	10.05
31	A	316	300	3.43
32	A	292	277	8.53
33	A	253	240	5.14
34	A	226	215	52.54
35	A	172	164	1.20
36	A	55	52	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)