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	hartrees
Energy at 0K	-398.891169
Energy at 298.15K	-398.901166
HF Energy	-398.891169
Nuclear repulsion energy	326.124869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3834	3649	71.61
2	A	3813	3629	94.04
3	A	3665	3489	10.11
4	A	3565	3393	2.82
5	A	3157	3005	15.75
6	A	3084	2936	11.93
7	A	3025	2879	50.18
8	A	1827	1739	298.23
9	A	1680	1599	42.96
10	A	1510	1437	4.65
11	A	1438	1369	25.05
12	A	1406	1339	39.49
13	A	1393	1326	45.85
14	A	1383	1316	19.96
15	A	1320	1257	13.82
16	A	1246	1186	16.17
17	A	1203	1145	20.45
18	A	1180	1124	191.03
19	A	1150	1095	24.04
20	A	1123	1069	126.20
21	A	1038	988	35.16
22	A	1002	954	2.71
23	A	855	814	143.48
24	A	818	778	70.60
25	A	748	712	25.22
26	A	633	602	104.62
27	A	585	556	9.01
28	A	548	521	218.46
29	A	517	492	9.66
30	A	447	425	8.62
31	A	302	288	6.34
32	A	288	274	14.08
33	A	267	254	30.81
34	A	213	203	4.18
35	A	160	152	4.50
36	A	33	31	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	-0.533	0.012
O2	2.063	-0.334	-0.368
O3	0.421	-1.551	0.554
C4	-0.092	0.672	-0.307
C5	-1.518	0.429	0.187
O6	-2.105	-0.711	-0.386
N7	0.413	1.927	0.227
H8	2.570	-1.126	-0.141
H9	-0.124	0.755	-1.400
H10	-1.516	0.373	1.285
H11	-2.119	1.292	-0.101
H12	-1.656	-1.483	-0.024
H13	1.306	2.177	-0.180
H14	0.524	1.888	1.234

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3429	1.2114	1.5269	2.5067	2.9281	2.4975	1.8822	2.1181	2.7863	3.4365	2.6255	2.7646	2.7246
O2	1.3429		2.2421	2.3793	3.7034	4.1851	2.8620	0.9673	2.6525	4.0061	4.4956	3.9083	2.6298	3.1425
O3	1.2114	2.2421		2.4383	2.7951	2.8228	3.4931	2.2982	3.0706	2.8265	3.8685	2.1573	3.9009	3.5070
C4	1.5269	2.3793	2.4383		1.5286	2.4436	1.4543	3.2168	1.0961	2.1576	2.1300	2.6783	2.0577	2.0573
C5	2.5067	3.7034	2.7951	1.5286		1.4045	2.4442	4.3860	2.1366	1.0998	1.0911	1.9286	3.3410	2.7192
O6	2.9281	4.1851	2.8228	2.4436	1.4045		3.6979	4.6998	2.6641	2.0774	2.0239	0.9636	4.4738	4.0362
N7	2.4975	2.8620	3.4931	1.4543	2.4442	3.6979		3.7564	2.0758	2.6942	2.6309	3.9968	1.0123	1.0138
H8	1.8822	0.9673	2.2982	3.2168	4.3860	4.6998	3.7564		3.5190	4.5805	5.2764	4.2433	3.5371	3.8939
H9	2.1181	2.6525	3.0706	1.0961	2.1366	2.6641	2.0758	3.5190		3.0485	2.4401	3.0411	2.3572	2.9395
H10	2.7863	4.0061	2.8265	2.1576	1.0998	2.0774	2.6942	4.5805	3.0485		1.7697	2.2755	3.6560	2.5420
H11	3.4365	4.4956	3.8685	2.1300	1.0911	2.0239	2.6309	5.2764	2.4401	1.7697		2.8151	3.5380	3.0203
H12	2.6255	3.9083	2.1573	2.6783	1.9286	0.9636	3.9968	4.2433	3.0411	2.2755	2.8151		4.7112	4.2072
H13	2.7646	2.6298	3.9009	2.0577	3.3410	4.4738	1.0123	3.5371	2.3572	3.6560	3.5380	4.7112		1.6410
H14	2.7246	3.1425	3.5070	2.0573	2.7192	4.0362	1.0138	3.8939	2.9395	2.5420	3.0203	4.2072	1.6410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.014	C1	C4	C5	110.247
C1	C4	N7	113.787	C1	C4	H9	106.552
O2	C1	O3	122.672	O2	C1	C4	111.852
O3	C1	C4	125.472	C4	C5	O6	112.771
C4	C5	H10	109.254	C4	C5	H11	107.620
C4	N7	H13	111.821	C4	N7	H14	111.692
C5	C4	N7	110.026	C5	C4	H9	107.847
C5	O6	H12	107.597	O6	C5	H10	111.520
O6	C5	H11	107.722	N7	C4	H9	108.138
H10	C5	H11	107.743	H13	N7	H14	108.185

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: mPW1PW91/6-31+G**

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	0.432
2	O	-0.444
3	O	-0.496
4	C	-0.245
5	C	-0.116
6	O	-0.495
7	N	-0.561
8	H	0.381
9	H	0.214
10	H	0.148
11	H	0.181
12	H	0.376
13	H	0.319
14	H	0.305

	x	y	z	Total
	3.331	0.616	0.694	3.458
CHELPG
AIM
ESP

	x	y	z
x	8.808	0.065	-0.236
y	0.065	8.890	-0.212
z	-0.236	-0.212	6.751

<r²>	215.753
(<r²>)^1/2	14.689

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)