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	hartrees
Energy at 0K	-399.139997
Energy at 298.15K	-399.149897
HF Energy	-399.139997
Nuclear repulsion energy	325.349983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3791	3649	53.64
2	A	3745	3605	71.01
3	A	3588	3454	5.90
4	A	3503	3372	2.00
5	A	3106	2990	18.26
6	A	3055	2941	13.83
7	A	2996	2884	43.14
8	A	1787	1721	277.79
9	A	1658	1596	30.34
10	A	1501	1445	4.15
11	A	1424	1371	29.36
12	A	1399	1347	4.18
13	A	1386	1334	34.61
14	A	1378	1326	17.26
15	A	1313	1264	11.22
16	A	1245	1198	18.78
17	A	1184	1139	6.03
18	A	1150	1107	227.54
19	A	1116	1074	40.07
20	A	1079	1039	109.96
21	A	1023	984	30.39
22	A	990	953	1.46
23	A	847	816	134.65
24	A	810	780	56.63
25	A	745	717	21.41
26	A	622	599	80.39
27	A	590	568	22.41
28	A	516	497	137.50
29	A	494	476	53.50
30	A	452	435	8.93
31	A	289	278	4.82
32	A	280	270	23.91
33	A	270	259	13.64
34	A	203	195	1.85
35	A	147	142	4.64
36	A	40	38	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.805	-0.526	0.017
O2	2.070	-0.321	-0.396
O3	0.465	-1.535	0.585
C4	-0.101	0.667	-0.302
C5	-1.530	0.408	0.188
O6	-2.118	-0.731	-0.398
N7	0.388	1.936	0.230
H8	2.593	-1.101	-0.167
H9	-0.134	0.748	-1.392
H10	-1.528	0.344	1.283
H11	-2.135	1.269	-0.090
H12	-1.668	-1.507	-0.050
H13	1.279	2.194	-0.171
H14	0.497	1.902	1.236

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3459	1.2068	1.5321	2.5209	2.9597	2.5056	1.8868	2.1190	2.7930	3.4470	2.6622	2.7672	2.7340
O2	1.3459		2.2384	2.3871	3.7188	4.2075	2.8832	0.9669	2.6439	4.0252	4.5062	3.9370	2.6460	3.1748
O3	1.2068	2.2384		2.4408	2.8131	2.8781	3.4897	2.2979	3.0784	2.8266	3.8835	2.2260	3.8910	3.4986
C4	1.5321	2.3871	2.4408		1.5324	2.4558	1.4601	3.2254	1.0932	2.1568	2.1320	2.6923	2.0626	2.0615
C5	2.5209	3.7188	2.8131	1.5324		1.4094	2.4524	4.4046	2.1351	1.0972	1.0886	1.9351	3.3481	2.7278
O6	2.9597	4.2075	2.8781	2.4558	1.4094		3.7129	4.7308	2.6664	2.0809	2.0238	0.9621	4.4887	4.0550
N7	2.5056	2.8832	3.4897	1.4601	2.4524	3.7129		3.7737	2.0774	2.7040	2.6297	4.0202	1.0107	1.0125
H8	1.8868	0.9669	2.2979	3.2254	4.4046	4.7308	3.7737		3.5149	4.6009	5.2897	4.2821	3.5473	3.9216
H9	2.1190	2.6439	3.0784	1.0932	2.1351	2.6664	2.0774	3.5149		3.0430	2.4438	3.0396	2.3626	2.9392
H10	2.7930	4.0252	2.8266	2.1568	1.0972	2.0809	2.7040	4.6009	3.0430		1.7638	2.2857	3.6624	2.5553
H11	3.4470	4.5062	3.8835	2.1320	1.0886	2.0238	2.6297	5.2897	2.4438	1.7638		2.8158	3.5387	3.0152
H12	2.6622	3.9370	2.2260	2.6923	1.9351	0.9621	4.0202	4.2821	3.0396	2.2857	2.8158		4.7332	4.2390
H13	2.7672	2.6460	3.8910	2.0626	3.3481	4.4887	1.0107	3.5473	2.3626	3.6624	3.5387	4.7332		1.6357
H14	2.7340	3.1748	3.4986	2.0615	2.7278	4.0550	1.0125	3.9216	2.9392	2.5553	3.0152	4.2390	1.6357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.221	C1	C4	C5	110.693
C1	C4	N7	113.712	C1	C4	H9	106.437
O2	C1	O3	122.450	O2	C1	C4	111.921
O3	C1	C4	125.623	C4	C5	O6	113.124
C4	C5	H10	109.084	C4	C5	H11	107.656
C4	N7	H13	111.900	C4	N7	H14	111.691
C5	C4	N7	110.044	C5	C4	H9	107.640
C5	O6	H12	107.879	O6	C5	H10	111.626
O6	C5	H11	107.531	N7	C4	H9	108.042
H10	C5	H11	107.586	H13	N7	H14	107.893

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3LYP/Def2TZVPP

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	0.247
2	O	-0.275
3	O	-0.334
4	C	0.122
5	C	0.014
6	O	-0.361
7	N	-0.342
8	H	0.208
9	H	0.092
10	H	0.068
11	H	0.101
12	H	0.197
13	H	0.139
14	H	0.124

	x	y	z	Total
	2.836	0.718	0.534	2.974
CHELPG
AIM
ESP

	x	y	z
x	8.947	-0.025	-0.296
y	-0.025	8.862	-0.212
z	-0.296	-0.212	6.998

<r²>	215.647
(<r²>)^1/2	14.685

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)