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	hartrees
Energy at 0K	-398.376821
Energy at 298.15K	-398.386773
HF Energy	-398.376821
Nuclear repulsion energy	324.072350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3726	3561	10.67
2	A	3661	3499	37.59
3	A	3639	3479	62.34
4	A	3601	3442	4.20
5	A	3190	3049	15.95
6	A	3085	2949	10.56
7	A	3027	2893	54.58
8	A	1745	1668	219.27
9	A	1722	1646	28.22
10	A	1548	1480	2.87
11	A	1444	1380	20.95
12	A	1409	1347	15.41
13	A	1406	1344	14.20
14	A	1389	1328	78.99
15	A	1347	1288	4.33
16	A	1258	1202	16.15
17	A	1212	1159	9.89
18	A	1180	1128	22.48
19	A	1154	1103	220.17
20	A	1083	1035	48.37
21	A	1034	988	111.82
22	A	1004	959	2.88
23	A	822	785	24.63
24	A	736	704	43.93
25	A	660	631	180.93
26	A	631	603	315.43
27	A	588	562	210.30
28	A	581	555	53.40
29	A	527	504	28.40
30	A	437	417	9.81
31	A	313	299	10.33
32	A	289	276	6.39
33	A	255	244	34.02
34	A	225	215	14.44
35	A	166	159	3.02
36	A	30	29	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.755	-0.558	0.006
O2	2.064	-0.403	-0.344
O3	0.325	-1.579	0.541
C4	-0.068	0.682	-0.313
C5	-1.497	0.491	0.190
O6	-2.123	-0.659	-0.381
N7	0.504	1.917	0.221
H8	2.608	-1.189	-0.139
H9	-0.103	0.764	-1.406
H10	-1.484	0.445	1.290
H11	-2.069	1.372	-0.101
H12	-1.726	-1.476	-0.030
H13	1.387	2.179	-0.208
H14	0.590	1.925	1.234

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3636	1.2301	1.5217	2.4912	2.9059	2.4975	1.9631	2.1160	2.7694	3.4226	2.6461	2.8169	2.7754
O2	1.3636		2.2779	2.3916	3.7099	4.1948	2.8525	0.9781	2.6800	3.9972	4.5047	3.9517	2.6723	3.1754
O3	1.2301	2.2779		2.4483	2.7799	2.7734	3.5157	2.4139	3.0762	2.8167	3.8542	2.1321	3.9761	3.5821
C4	1.5217	2.3916	2.4483		1.5274	2.4548	1.4623	3.2696	1.0965	2.1525	2.1281	2.7363	2.0901	2.0915
C5	2.4912	3.7099	2.7799	1.5274		1.4277	2.4577	4.4480	2.1367	1.1017	1.0904	1.9920	3.3656	2.7400
O6	2.9059	4.1948	2.7734	2.4548	1.4277		3.7280	4.7673	2.6751	2.1026	2.0507	0.9741	4.5169	4.0804
N7	2.4975	2.8525	3.5157	1.4623	2.4577	3.7280		3.7695	2.0841	2.6949	2.6497	4.0684	1.0161	1.0175
H8	1.9631	0.9781	2.4139	3.2696	4.4480	4.7673	3.7695		3.5734	4.6327	5.3331	4.3457	3.5829	3.9569
H9	2.1160	2.6800	3.0762	1.0965	2.1367	2.6751	2.0841	3.5734		3.0462	2.4373	3.0899	2.3782	2.9664
H10	2.7694	3.9972	2.8167	2.1525	1.1017	2.1026	2.6949	4.6327	3.0462		1.7712	2.3437	3.6733	2.5488
H11	3.4226	4.5047	3.8542	2.1281	1.0904	2.0507	2.6497	5.3331	2.4373	1.7712		2.8695	3.5509	3.0270
H12	2.6461	3.9517	2.1321	2.7363	1.9920	0.9741	4.0684	4.3457	3.0899	2.3437	2.8695		4.8044	4.3052
H13	2.8169	2.6723	3.9761	2.0901	3.3656	4.5169	1.0161	3.5829	2.3782	3.6733	3.5509	4.8044		1.6672
H14	2.7754	3.1754	3.5821	2.0915	2.7400	4.0804	1.0175	3.9569	2.9664	2.5488	3.0270	4.3052	1.6672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	112.897	C1	C4	C5	109.576
C1	C4	N7	113.623	C1	C4	H9	106.714
O2	C1	O3	122.784	O2	C1	C4	111.857
O3	C1	C4	125.342	C4	C5	O6	112.298
C4	C5	H10	108.834	C4	C5	H11	107.592
C4	N7	H13	113.767	C4	N7	H14	113.788
C5	C4	N7	110.562	C5	C4	H9	107.910
C5	O6	H12	110.651	O6	C5	H10	111.818
O6	C5	H11	108.310	N7	C4	H9	108.222
H10	C5	H11	107.803	H13	N7	H14	110.132

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: PBE1PBE/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	0.540
2	O	-0.577
3	O	-0.456
4	C	-0.134
5	C	-0.060
6	O	-0.638
7	N	-0.720
8	H	0.408
9	H	0.239
10	H	0.151
11	H	0.208
12	H	0.400
13	H	0.328
14	H	0.312

	x	y	z	Total
	3.803	0.660	0.906	3.965
CHELPG
AIM
ESP

	x	y	z
x	7.372	0.360	-0.099
y	0.360	7.347	-0.118
z	-0.099	-0.118	5.114

<r²>	217.814
(<r²>)^1/2	14.759

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)