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	hartrees
Energy at 0K	-396.762000
Energy at 298.15K	-396.772458
HF Energy	-396.762000
Nuclear repulsion energy	328.088826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4128	3748	99.71
2	A	4081	3705	139.73
3	A	3810	3459	8.66
4	A	3722	3380	2.53
5	A	3279	2977	33.16
6	A	3210	2915	22.11
7	A	3159	2869	60.16
8	A	1997	1813	365.72
9	A	1794	1629	36.51
10	A	1617	1468	3.54
11	A	1562	1418	38.81
12	A	1540	1398	58.75
13	A	1509	1370	56.17
14	A	1493	1356	8.66
15	A	1433	1302	16.05
16	A	1348	1224	58.16
17	A	1308	1187	139.06
18	A	1283	1165	90.64
19	A	1230	1117	7.75
20	A	1211	1100	131.33
21	A	1122	1019	43.13
22	A	1076	977	0.24
23	A	975	885	183.06
24	A	892	810	27.32
25	A	813	738	32.41
26	A	666	605	112.04
27	A	624	566	17.17
28	A	569	516	121.02
29	A	539	489	111.59
30	A	476	432	6.41
31	A	335	304	8.00
32	A	322	293	17.52
33	A	285	259	24.95
34	A	233	212	2.50
35	A	177	161	3.45
36	A	43	39	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	-0.523	0.011
O2	2.056	-0.305	-0.366
O3	0.471	-1.535	0.543
C4	-0.108	0.656	-0.302
C5	-1.525	0.407	0.204
O6	-2.114	-0.711	-0.385
N7	0.395	1.912	0.217
H8	2.569	-1.074	-0.142
H9	-0.145	0.729	-1.392
H10	-1.514	0.328	1.297
H11	-2.128	1.273	-0.061
H12	-1.674	-1.481	-0.053
H13	1.285	2.137	-0.189
H14	0.528	1.863	1.213

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3272	1.1904	1.5216	2.5130	2.9486	2.4770	1.8572	2.1054	2.7825	3.4371	2.6559	2.7108	2.6845
O2	1.3272		2.2027	2.3678	3.6948	4.1891	2.8306	0.9513	2.6386	3.9891	4.4815	3.9233	2.5667	3.0860
O3	1.1904	2.2027		2.4185	2.8047	2.8670	3.4630	2.2549	3.0413	2.8245	3.8730	2.2268	3.8318	3.4628
C4	1.5216	2.3678	2.4185		1.5257	2.4292	1.4488	3.1908	1.0926	2.1554	2.1262	2.6616	2.0363	2.0381
C5	2.5130	3.6948	2.8047	1.5257		1.3937	2.4398	4.3670	2.1345	1.0961	1.0881	1.9109	3.3238	2.7114
O6	2.9486	4.1891	2.8670	2.4292	1.3937		3.6791	4.7029	2.6394	2.0658	2.0103	0.9469	4.4390	4.0192
N7	2.4770	2.8306	3.4630	1.4488	2.4398	3.6791		3.7108	2.0680	2.7061	2.6173	3.9834	1.0042	1.0061
H8	1.8572	0.9513	2.2549	3.1908	4.3670	4.7029	3.7108		3.4894	4.5508	5.2510	4.2634	3.4583	3.8239
H9	2.1054	2.6386	3.0413	1.0926	2.1345	2.6394	2.0680	3.4894		3.0444	2.4495	3.0031	2.3394	2.9187
H10	2.7825	3.9891	2.8245	2.1554	1.0961	2.0658	2.7061	4.5508	3.0444		1.7645	2.2628	3.6500	2.5561
H11	3.4371	4.4815	3.8730	2.1262	1.0881	2.0103	2.6173	5.2510	2.4495	1.7645		2.7912	3.5234	3.0038
H12	2.6559	3.9233	2.2268	2.6616	1.9109	0.9469	3.9834	4.2634	3.0031	2.2628	2.7912		4.6765	4.1988
H13	2.7108	2.5667	3.8318	2.0363	3.3238	4.4390	1.0042	3.4583	2.3394	3.6500	3.5234	4.6765		1.6169
H14	2.6845	3.0860	3.4628	2.0381	2.7114	4.0192	1.0061	3.8239	2.9187	2.5561	3.0038	4.1988	1.6169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.059	C1	C4	C5	111.114
C1	C4	N7	112.982	C1	C4	H9	106.131
O2	C1	O3	121.975	O2	C1	C4	112.260
O3	C1	C4	125.761	C4	C5	O6	112.548
C4	C5	H10	109.498	C4	C5	H11	107.686
C4	N7	H13	110.922	C4	N7	H14	110.959
C5	C4	N7	110.190	C5	C4	H9	108.076
C5	O6	H12	107.932	O6	C5	H10	111.581
O6	C5	H11	107.551	N7	C4	H9	108.108
H10	C5	H11	107.770	H13	N7	H14	107.093

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HF/cc-pVDZ

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	0.411
2	O	-0.277
3	O	-0.384
4	C	-0.083
5	C	0.294
6	O	-0.377
7	N	-0.250
8	H	0.175
9	H	0.069
10	H	0.011
11	H	0.045
12	H	0.166
13	H	0.107
14	H	0.093

	x	y	z	Total
	3.173	0.593	0.642	3.291
CHELPG
AIM
ESP

	x	y	z
x	6.883	0.198	-0.175
y	0.198	6.872	-0.158
z	-0.175	-0.158	5.416

<r²>	213.959
(<r²>)^1/2	14.627

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)