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	hartrees
Energy at 0K	-396.883019
Energy at 298.15K	-396.893384
HF Energy	-396.883019
Nuclear repulsion energy	328.438886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4152	3778	78.57
2	A	4098	3730	125.75
3	A	3818	3475	8.81
4	A	3729	3394	3.65
5	A	3252	2959	30.85
6	A	3206	2917	21.49
7	A	3154	2870	47.97
8	A	1978	1800	363.25
9	A	1797	1635	37.18
10	A	1633	1486	4.00
11	A	1561	1420	25.88
12	A	1542	1404	43.51
13	A	1508	1372	53.07
14	A	1500	1365	3.22
15	A	1432	1303	20.04
16	A	1351	1229	39.77
17	A	1292	1176	120.62
18	A	1272	1157	143.28
19	A	1217	1108	27.20
20	A	1196	1088	118.34
21	A	1117	1017	30.64
22	A	1071	975	0.81
23	A	937	853	167.17
24	A	889	809	52.87
25	A	819	745	26.83
26	A	662	603	64.83
27	A	628	571	65.11
28	A	557	507	81.23
29	A	497	453	134.87
30	A	487	444	6.89
31	A	318	289	8.21
32	A	308	280	20.18
33	A	287	262	19.69
34	A	220	200	1.14
35	A	166	151	4.53
36	A	46	41	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.825	-0.500	0.030
O2	2.053	-0.287	-0.419
O3	0.535	-1.496	0.605
C4	-0.120	0.649	-0.295
C5	-1.534	0.365	0.199
O6	-2.107	-0.749	-0.409
N7	0.338	1.920	0.226
H8	2.590	-1.035	-0.202
H9	-0.150	0.718	-1.376
H10	-1.529	0.267	1.282
H11	-2.145	1.219	-0.052
H12	-1.671	-1.523	-0.097
H13	1.213	2.187	-0.170
H14	0.447	1.897	1.218

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3250	1.1864	1.5224	2.5185	2.9753	2.4763	1.8582	2.1004	2.7745	3.4324	2.7013	2.7215	2.7012
O2	1.3250		2.1950	2.3691	3.6981	4.1855	2.8687	0.9457	2.6035	4.0044	4.4749	3.9376	2.6240	3.1671
O3	1.1864	2.1950		2.4164	2.8123	2.9263	3.4433	2.2552	3.0488	2.7977	3.8708	2.3152	3.8242	3.4491
C4	1.5224	2.3691	2.4164		1.5247	2.4320	1.4486	3.1911	1.0838	2.1491	2.1176	2.6765	2.0390	2.0417
C5	2.5185	3.6981	2.8123	1.5247		1.3927	2.4343	4.3731	2.1263	1.0871	1.0793	1.9164	3.3169	2.7035
O6	2.9753	4.1855	2.9263	2.4320	1.3927		3.6754	4.7095	2.6297	2.0555	2.0009	0.9413	4.4382	4.0212
N7	2.4763	2.8687	3.4433	1.4486	2.4343	3.6754		3.7395	2.0619	2.7088	2.5950	4.0003	0.9965	0.9986
H8	1.8582	0.9457	2.2552	3.1911	4.3731	4.7095	3.7395		3.4577	4.5673	5.2454	4.2901	3.5031	3.8988
H9	2.1004	2.6035	3.0488	1.0838	2.1263	2.6297	2.0619	3.4577		3.0282	2.4462	2.9953	2.3388	2.9115
H10	2.7745	4.0044	2.7977	2.1491	1.0871	2.0555	2.7088	4.5673	3.0282		1.7502	2.2642	3.6490	2.5623
H11	3.4324	4.4749	3.8708	2.1176	1.0793	2.0009	2.5950	5.2454	2.4462	1.7502		2.7833	3.4964	2.9643
H12	2.7013	3.9376	2.3152	2.6765	1.9164	0.9413	4.0003	4.2901	2.9953	2.2642	2.7833		4.6998	4.2324
H13	2.7215	2.6240	3.8242	2.0390	3.3169	4.4382	0.9965	3.5031	2.3388	3.6490	3.4964	4.6998		1.6123
H14	2.7012	3.1671	3.4491	2.0417	2.7035	4.0212	0.9986	3.8988	2.9115	2.5623	2.9643	4.2324	1.6123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.684	C1	C4	C5	111.486
C1	C4	N7	112.893	C1	C4	H9	106.178
O2	C1	O3	121.758	O2	C1	C4	112.430
O3	C1	C4	125.806	C4	C5	O6	112.872
C4	C5	H10	109.599	C4	C5	H11	107.590
C4	N7	H13	111.664	C4	N7	H14	111.761
C5	C4	N7	109.888	C5	C4	H9	108.012
C5	O6	H12	108.845	O6	C5	H10	111.380
O6	C5	H11	107.401	N7	C4	H9	108.150
H10	C5	H11	107.775	H13	N7	H14	107.819

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HF/cc-pVTZ

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	0.378
2	O	-0.320
3	O	-0.406
4	C	0.000
5	C	0.065
6	O	-0.421
7	N	-0.389
8	H	0.239
9	H	0.130
10	H	0.064
11	H	0.115
12	H	0.237
13	H	0.161
14	H	0.146

	x	y	z	Total
	2.835	0.739	0.523	2.976
CHELPG
AIM
ESP

	x	y	z
x	7.563	0.078	-0.230
y	0.078	7.605	-0.224
z	-0.230	-0.224	6.215

<r²>	212.835
(<r²>)^1/2	14.589

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)