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	hartrees
Energy at 0K	-397.320007
Energy at 298.15K	-397.329908
HF Energy	-396.526448
Nuclear repulsion energy	319.468331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3499	20.58
2	A	3620	3489	3.57
3	A	3602	3471	37.79
4	A	3503	3376	1.32
5	A	3127	3014	16.43
6	A	3050	2939	9.46
7	A	2997	2888	40.00
8	A	1743	1680	42.06
9	A	1691	1630	163.29
10	A	1553	1497	2.61
11	A	1432	1380	19.70
12	A	1415	1363	12.56
13	A	1409	1358	13.98
14	A	1392	1341	28.58
15	A	1346	1297	11.51
16	A	1260	1214	9.60
17	A	1187	1143	10.60
18	A	1156	1114	60.68
19	A	1128	1087	192.11
20	A	1043	1005	26.95
21	A	1009	972	80.83
22	A	989	953	29.45
23	A	806	777	73.67
24	A	756	729	230.09
25	A	712	686	33.80
26	A	621	598	164.01
27	A	580	558	12.06
28	A	524	505	300.87
29	A	504	486	10.54
30	A	442	425	5.87
31	A	302	291	9.99
32	A	282	272	33.12
33	A	273	263	22.27
34	A	213	205	1.68
35	A	164	158	4.51
36	A	42	41	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	-0.556	0.013
O2	2.102	-0.373	-0.371
O3	0.390	-1.594	0.566
C4	-0.080	0.678	-0.308
C5	-1.528	0.471	0.195
O6	-2.171	-0.685	-0.395
N7	0.471	1.946	0.226
H8	2.674	-1.146	-0.175
H9	-0.117	0.759	-1.406
H10	-1.524	0.422	1.301
H11	-2.105	1.357	-0.097
H12	-1.801	-1.521	-0.053
H13	1.358	2.215	-0.201
H14	0.569	1.950	1.244

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3810	1.2415	1.5421	2.5406	2.9902	2.5307	1.9846	2.1359	2.8221	3.4706	2.7643	2.8375	2.8005
O2	1.3810		2.3020	2.4223	3.7699	4.2849	2.8968	0.9810	2.6974	4.0718	4.5574	4.0812	2.6984	3.2178
O3	1.2415	2.3020		2.4787	2.8430	2.8825	3.5568	2.4425	3.1114	2.8757	3.9211	2.2783	4.0044	3.6125
C4	1.5421	2.4223	2.4787		1.5472	2.4978	1.4820	3.3051	1.1021	2.1777	2.1470	2.8042	2.1078	2.1087
C5	2.5406	3.7699	2.8430	1.5472		1.4483	2.4845	4.5176	2.1538	1.1077	1.0968	2.0262	3.3954	2.7719
O6	2.9902	4.2849	2.8825	2.4978	1.4483		3.7800	4.8720	2.7072	2.1259	2.0647	0.9759	4.5722	4.1392
N7	2.5307	2.8968	3.5568	1.4820	2.4845	3.7800		3.8169	2.1022	2.7315	2.6625	4.1546	1.0205	1.0226
H8	1.9846	0.9810	2.4425	3.3051	4.5176	4.8720	3.8169		3.5957	4.7183	5.3954	4.4926	3.6094	4.0035
H9	2.1359	2.6974	3.1114	1.1021	2.1538	2.7072	2.1022	3.5957		3.0703	2.4551	3.1410	2.3978	2.9854
H10	2.8221	4.0718	2.8757	2.1777	1.1077	2.1259	2.7315	4.7183	3.0703		1.7797	2.3847	3.7124	2.5919
H11	3.4706	4.5574	3.9211	2.1470	1.0968	2.0647	2.6625	5.3954	2.4551	1.7797		2.8946	3.5696	3.0493
H12	2.7643	4.0812	2.2783	2.8042	2.0262	0.9759	4.1546	4.4926	3.1410	2.3847	2.8946		4.8953	4.3984
H13	2.8375	2.6984	4.0044	2.1078	3.3954	4.5722	1.0205	3.6094	2.3978	3.7124	3.5696	4.8953		1.6679
H14	2.8005	3.2178	3.6125	2.1087	2.7719	4.1392	1.0226	4.0035	2.9854	2.5919	3.0493	4.3984	1.6679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	113.240	C1	C4	C5	110.645
C1	C4	N7	113.599	C1	C4	H9	106.572
O2	C1	O3	122.670	O2	C1	C4	111.803
O3	C1	C4	125.520	C4	C5	O6	112.956
C4	C5	H10	109.101	C4	C5	H11	107.366
C4	N7	H13	113.470	C4	N7	H14	113.417
C5	C4	N7	110.186	C5	C4	H9	107.585
C5	O6	H12	111.925	O6	C5	H10	111.865
O6	C5	H11	107.639	N7	C4	H9	107.980
H10	C5	H11	107.671	H13	N7	H14	109.442

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: QCISD/6-31G

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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All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: QCISD/6-31G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)