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	hartrees
Energy at 0K	-398.712622
Energy at 298.15K	-398.722623
HF Energy	-398.712622
Nuclear repulsion energy	327.284789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3652	67.27
2	A	3784	3637	90.25
3	A	3620	3480	6.04
4	A	3531	3394	1.95
5	A	3118	2997	18.74
6	A	3054	2935	14.04
7	A	2990	2873	50.53
8	A	1819	1748	272.20
9	A	1661	1596	33.65
10	A	1498	1440	4.14
11	A	1437	1381	36.65
12	A	1401	1346	23.12
13	A	1393	1339	58.16
14	A	1380	1326	6.14
15	A	1321	1270	8.88
16	A	1245	1197	13.34
17	A	1200	1153	11.92
18	A	1176	1130	200.55
19	A	1145	1101	28.16
20	A	1117	1074	116.10
21	A	1035	995	33.21
22	A	1001	962	1.43
23	A	871	837	155.94
24	A	822	790	40.72
25	A	751	722	23.27
26	A	631	606	89.30
27	A	585	562	9.79
28	A	551	530	184.15
29	A	518	498	10.37
30	A	446	428	8.19
31	A	298	287	4.86
32	A	288	277	8.30
33	A	254	244	27.78
34	A	212	204	6.53
35	A	156	150	3.69
36	A	29	28	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.782	-0.532	0.009
O2	2.051	-0.338	-0.375
O3	0.417	-1.538	0.563
C4	-0.093	0.671	-0.308
C5	-1.511	0.427	0.188
O6	-2.095	-0.709	-0.389
N7	0.416	1.921	0.228
H8	2.548	-1.130	-0.137
H9	-0.128	0.754	-1.398
H10	-1.498	0.366	1.284
H11	-2.114	1.292	-0.089
H12	-1.625	-1.470	-0.038
H13	1.314	2.151	-0.172
H14	0.531	1.865	1.231

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3396	1.2046	1.5217	2.4926	2.9098	2.4898	1.8694	2.1126	2.7628	3.4241	2.5842	2.7416	2.7022
O2	1.3396		2.2336	2.3704	3.6865	4.1622	2.8525	0.9648	2.6431	3.9804	4.4812	3.8614	2.6034	3.1211
O3	1.2046	2.2336		2.4287	2.7785	2.8114	3.4745	2.2793	3.0650	2.7947	3.8519	2.1303	3.8667	3.4691
C4	1.5217	2.3704	2.4287		1.5221	2.4326	1.4515	3.2010	1.0940	2.1455	2.1251	2.6467	2.0467	2.0448
C5	2.4926	3.6865	2.7785	1.5221		1.4011	2.4385	4.3594	2.1298	1.0982	1.0897	1.9136	3.3294	2.7061
O6	2.9098	4.1622	2.8114	2.4326	1.4011		3.6874	4.6683	2.6504	2.0759	2.0228	0.9606	4.4549	4.0172
N7	2.4898	2.8525	3.4745	1.4515	2.4385	3.6874		3.7393	2.0742	2.6831	2.6259	3.9664	1.0097	1.0114
H8	1.8694	0.9648	2.2793	3.2010	4.3594	4.6683	3.7393		3.5068	4.5414	5.2531	4.1881	3.5052	3.8609
H9	2.1126	2.6431	3.0650	1.0940	2.1298	2.6504	2.0742	3.5068		3.0372	2.4386	3.0060	2.3533	2.9295
H10	2.7628	3.9804	2.7947	2.1455	1.0982	2.0759	2.6831	4.5414	3.0372		1.7673	2.2653	3.6356	2.5231
H11	3.4241	4.4812	3.8519	2.1251	1.0897	2.0228	2.6259	5.2531	2.4386	1.7673		2.8048	3.5350	3.0104
H12	2.5842	3.8614	2.1303	2.6467	1.9136	0.9606	3.9664	4.1881	3.0060	2.2653	2.8048		4.6658	4.1684
H13	2.7416	2.6034	3.8667	2.0467	3.3294	4.4549	1.0097	3.5052	2.3533	3.6356	3.5350	4.6658		1.6321
H14	2.7022	3.1211	3.4691	2.0448	2.7061	4.0172	1.0114	3.8609	2.9295	2.5231	3.0104	4.1684	1.6321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.309	C1	C4	C5	109.954
C1	C4	N7	113.717	C1	C4	H9	106.590
O2	C1	O3	122.696	O2	C1	C4	111.723
O3	C1	C4	125.561	C4	C5	O6	112.576
C4	C5	H10	108.853	C4	C5	H11	107.763
C4	N7	H13	111.248	C4	N7	H14	110.986
C5	C4	N7	110.155	C5	C4	H9	107.874
C5	O6	H12	106.749	O6	C5	H10	111.748
O6	C5	H11	107.956	N7	C4	H9	108.320
H10	C5	H11	107.752	H13	N7	H14	107.710

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HSEh1PBE/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	0.285
2	O	-0.249
3	O	-0.327
4	C	-0.051
5	C	0.027
6	O	-0.350
7	N	-0.308
8	H	0.218
9	H	0.118
10	H	0.052
11	H	0.102
12	H	0.214
13	H	0.141
14	H	0.128

	x	y	z	Total
	3.139	0.584	0.579	3.245
CHELPG
AIM
ESP

	x	y	z
x	8.707	0.056	-0.209
y	0.056	8.468	-0.142
z	-0.209	-0.142	6.543

<r²>	213.649
(<r²>)^1/2	14.617

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)