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	hartrees
Energy at 0K	-396.795628
Energy at 298.15K	-396.805981
HF Energy	-396.795628
Nuclear repulsion energy	327.463864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4154	3783	78.56
2	A	4106	3739	127.12
3	A	3822	3481	10.39
4	A	3730	3396	3.83
5	A	3274	2981	28.03
6	A	3225	2936	19.72
7	A	3174	2891	46.32
8	A	1965	1789	368.45
9	A	1784	1624	38.19
10	A	1614	1470	4.81
11	A	1553	1415	32.35
12	A	1536	1399	43.44
13	A	1500	1366	46.30
14	A	1487	1354	3.87
15	A	1425	1297	10.81
16	A	1346	1226	53.52
17	A	1289	1174	155.77
18	A	1267	1154	101.82
19	A	1218	1110	18.52
20	A	1191	1084	116.31
21	A	1116	1016	33.74
22	A	1068	973	0.87
23	A	933	850	155.21
24	A	883	804	47.61
25	A	816	743	23.72
26	A	657	598	56.87
27	A	623	568	74.23
28	A	554	504	79.85
29	A	500	455	133.18
30	A	487	444	5.59
31	A	317	289	10.45
32	A	307	279	23.48
33	A	290	264	15.40
34	A	219	200	0.97
35	A	164	150	4.50
36	A	45	41	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.829	-0.498	0.036
O2	2.058	-0.289	-0.428
O3	0.536	-1.498	0.615
C4	-0.119	0.651	-0.294
C5	-1.538	0.365	0.197
O6	-2.110	-0.755	-0.414
N7	0.336	1.927	0.228
H8	2.596	-1.041	-0.215
H9	-0.145	0.720	-1.382
H10	-1.539	0.267	1.286
H11	-2.154	1.222	-0.061
H12	-1.675	-1.532	-0.101
H13	1.215	2.198	-0.166
H14	0.443	1.906	1.226

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3302	1.1924	1.5257	2.5248	2.9846	2.4820	1.8655	2.1077	2.7850	3.4448	2.7126	2.7304	2.7094
O2	1.3302		2.2056	2.3757	3.7087	4.1944	2.8831	0.9481	2.6047	4.0236	4.4904	3.9480	2.6394	3.1881
O3	1.1924	2.2056		2.4239	2.8196	2.9351	3.4527	2.2672	3.0615	2.8061	3.8853	2.3245	3.8380	3.4592
C4	1.5257	2.3757	2.4239		1.5287	2.4405	1.4521	3.2001	1.0904	2.1591	2.1264	2.6878	2.0466	2.0496
C5	2.5248	3.7087	2.8196	1.5287		1.3981	2.4398	4.3862	2.1355	1.0937	1.0865	1.9254	3.3274	2.7123
O6	2.9846	4.1944	2.9351	2.4405	1.3981		3.6864	4.7191	2.6410	2.0643	2.0092	0.9441	4.4540	4.0355
N7	2.4820	2.8831	3.4527	1.4521	2.4398	3.6864		3.7569	2.0696	2.7182	2.6036	4.0147	1.0012	1.0034
H8	1.8655	0.9481	2.2672	3.2001	4.3862	4.7191	3.7569		3.4606	4.5895	5.2638	4.3005	3.5210	3.9236
H9	2.1077	2.6047	3.0615	1.0904	2.1355	2.6410	2.0696	3.4606		3.0444	2.4564	3.0089	2.3479	2.9247
H10	2.7850	4.0236	2.8061	2.1591	1.0937	2.0643	2.7182	4.5895	3.0444		1.7621	2.2762	3.6635	2.5720
H11	3.4448	4.4904	3.8853	2.1264	1.0865	2.0092	2.6036	5.2638	2.4564	1.7621		2.7963	3.5089	2.9775
H12	2.7126	3.9480	2.3245	2.6878	1.9254	0.9441	4.0147	4.3005	3.0089	2.2762	2.7963		4.7189	4.2501
H13	2.7304	2.6394	3.8380	2.0466	3.3274	4.4540	1.0012	3.5210	2.3479	3.6635	3.5089	4.7189		1.6187
H14	2.7094	3.1881	3.4592	2.0496	2.7123	4.0355	1.0034	3.9236	2.9247	2.5720	2.9775	4.2501	1.6187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.776	C1	C4	C5	111.503
C1	C4	N7	112.897	C1	C4	H9	106.158
O2	C1	O3	121.834	O2	C1	C4	112.398
O3	C1	C4	125.748	C4	C5	O6	112.911
C4	C5	H10	109.718	C4	C5	H11	107.591
C4	N7	H13	111.753	C4	N7	H14	111.866
C5	C4	N7	109.843	C5	C4	H9	108.075
C5	O6	H12	109.032	O6	C5	H10	111.290
O6	C5	H11	107.263	N7	C4	H9	108.134
H10	C5	H11	107.845	H13	N7	H14	107.705

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HF/aug-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	1.153
2	O	-0.664
3	O	-0.736
4	C	-0.189
5	C	1.447
6	O	-0.676
7	N	-0.319
8	H	0.169
9	H	-0.068
10	H	-0.143
11	H	-0.088
12	H	0.133
13	H	-0.006
14	H	-0.012

	x	y	z	Total
	2.827	0.789	0.510	2.979
CHELPG
AIM
ESP

	x	y	z
x	8.234	0.043	-0.215
y	0.043	8.362	-0.208
z	-0.215	-0.208	6.804

<r²>	214.119
(<r²>)^1/2	14.633

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)