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	hartrees
Energy at 0K	-398.613798
Energy at 298.15K	-398.623892
HF Energy	-398.613798
Nuclear repulsion energy	327.056701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3635	48.31
2	A	3779	3622	62.40
3	A	3625	3475	2.37
4	A	3539	3393	0.53
5	A	3144	3013	23.09
6	A	3066	2939	15.82
7	A	2996	2872	64.33
8	A	1832	1756	278.14
9	A	1724	1653	43.80
10	A	1516	1453	2.97
11	A	1461	1400	51.71
12	A	1413	1355	4.99
13	A	1408	1350	50.65
14	A	1395	1337	28.68
15	A	1337	1281	8.20
16	A	1259	1206	19.07
17	A	1217	1167	69.14
18	A	1199	1149	170.25
19	A	1163	1115	22.52
20	A	1128	1082	115.31
21	A	1047	1003	36.68
22	A	1010	968	0.56
23	A	900	863	198.35
24	A	829	795	33.95
25	A	758	727	39.46
26	A	663	635	103.57
27	A	584	560	42.41
28	A	573	549	200.64
29	A	529	507	16.32
30	A	439	421	8.17
31	A	309	296	6.01
32	A	293	281	10.29
33	A	257	247	33.38
34	A	224	215	8.50
35	A	170	163	2.55
36	A	31	29	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.766	-0.547	-0.005
O2	2.048	-0.357	-0.344
O3	0.376	-1.556	0.529
C4	-0.083	0.678	-0.313
C5	-1.505	0.455	0.186
O6	-2.093	-0.687	-0.371
N7	0.454	1.916	0.224
H8	2.534	-1.156	-0.106
H9	-0.122	0.767	-1.405
H10	-1.496	0.409	1.286
H11	-2.103	1.320	-0.107
H12	-1.637	-1.445	0.004
H13	1.355	2.126	-0.184
H14	0.578	1.850	1.227

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3395	1.2058	1.5220	2.4897	2.8863	2.4932	1.8730	2.1152	2.7741	3.4241	2.5651	2.7434	2.7014
O2	1.3395		2.2343	2.3691	3.6829	4.1544	2.8337	0.9652	2.6636	3.9750	4.4827	3.8575	2.5833	3.0822
O3	1.2058	2.2343		2.4310	2.7753	2.7685	3.4861	2.2846	3.0627	2.8177	3.8495	2.0834	3.8761	3.4825
C4	1.5220	2.3691	2.4310		1.5234	2.4307	1.4523	3.2026	1.0959	2.1505	2.1292	2.6499	2.0451	2.0449
C5	2.4897	3.6829	2.7753	1.5234		1.4006	2.4438	4.3587	2.1309	1.1007	1.0909	1.9137	3.3330	2.7140
O6	2.8863	4.1544	2.7685	2.4307	1.4006		3.6904	4.6590	2.6587	2.0745	2.0241	0.9611	4.4545	4.0156
N7	2.4932	2.8337	3.4861	1.4523	2.4438	3.6904		3.7249	2.0748	2.6833	2.6459	3.9644	1.0112	1.0128
H8	1.8730	0.9652	2.2846	3.2026	4.3587	4.6590	3.7249		3.5266	4.5420	5.2565	4.1825	3.4887	3.8265
H9	2.1152	2.6636	3.0627	1.0959	2.1309	2.6587	2.0748	3.5266		3.0421	2.4319	3.0282	2.3496	2.9305
H10	2.7741	3.9750	2.8177	2.1505	1.1007	2.0745	2.6833	4.5420	3.0421		1.7710	2.2586	3.6382	2.5258
H11	3.4241	4.4827	3.8495	2.1292	1.0909	2.0241	2.6459	5.2565	2.4319	1.7710		2.8059	3.5514	3.0404
H12	2.5651	3.8575	2.0834	2.6499	1.9137	0.9611	3.9644	4.1825	3.0282	2.2586	2.8059		4.6627	4.1542
H13	2.7434	2.5833	3.8761	2.0451	3.3330	4.4545	1.0112	3.4887	2.3496	3.6382	3.5514	4.6627		1.6342
H14	2.7014	3.0822	3.4825	2.0449	2.7140	4.0156	1.0128	3.8265	2.9305	2.5258	3.0404	4.1542	1.6342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.612	C1	C4	C5	109.676
C1	C4	N7	113.889	C1	C4	H9	106.657
O2	C1	O3	122.675	O2	C1	C4	111.614
O3	C1	C4	125.644	C4	C5	O6	112.396
C4	C5	H10	109.011	C4	C5	H11	107.918
C4	N7	H13	110.962	C4	N7	H14	110.837
C5	C4	N7	110.398	C5	C4	H9	107.766
C5	O6	H12	106.772	O6	C5	H10	111.507
O6	C5	H11	108.015	N7	C4	H9	108.203
H10	C5	H11	107.824	H13	N7	H14	107.692

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: PBE1PBE/6-311G*

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	0.468
2	O	-0.515
3	O	-0.368
4	C	-0.255
5	C	-0.206
6	O	-0.562
7	N	-0.745
8	H	0.410
9	H	0.265
10	H	0.190
11	H	0.242
12	H	0.406
13	H	0.344
14	H	0.326

	x	y	z	Total
	3.527	0.237	0.775	3.619
CHELPG
AIM
ESP

	x	y	z
x	7.961	0.144	-0.173
y	0.144	7.734	-0.126
z	-0.173	-0.126	5.823

<r²>	214.551
(<r²>)^1/2	14.648

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)