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	hartrees
Energy at 0K	-398.758613
Energy at 298.15K	-398.768619
HF Energy	-398.358497
Nuclear repulsion energy	325.558503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3803	3630	55.60
2	A	3754	3583	77.74
3	A	3614	3449	6.10
4	A	3521	3360	2.63
5	A	3152	3008	16.85
6	A	3092	2951	11.97
7	A	3032	2894	43.64
8	A	1781	1700	255.84
9	A	1673	1596	35.75
10	A	1519	1450	4.57
11	A	1445	1379	26.50
12	A	1419	1354	5.49
13	A	1401	1337	22.24
14	A	1391	1328	30.06
15	A	1325	1264	12.26
16	A	1256	1199	16.64
17	A	1198	1143	7.91
18	A	1162	1109	209.35
19	A	1134	1082	60.17
20	A	1086	1036	97.29
21	A	1037	989	40.80
22	A	1005	959	1.11
23	A	871	831	168.21
24	A	818	781	33.62
25	A	745	711	20.59
26	A	623	595	87.42
27	A	589	562	27.78
28	A	529	505	190.54
29	A	508	485	26.58
30	A	454	433	8.47
31	A	296	283	5.36
32	A	288	275	19.51
33	A	270	257	22.71
34	A	211	201	1.96
35	A	158	151	4.89
36	A	38	37	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	-0.537	0.008
O2	2.065	-0.336	-0.382
O3	0.426	-1.545	0.570
C4	-0.092	0.670	-0.309
C5	-1.516	0.429	0.191
O6	-2.120	-0.705	-0.393
N7	0.419	1.925	0.231
H8	2.573	-1.127	-0.148
H9	-0.131	0.754	-1.397
H10	-1.504	0.364	1.285
H11	-2.111	1.296	-0.085
H12	-1.673	-1.481	-0.040
H13	1.314	2.167	-0.173
H14	0.532	1.877	1.236

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3476	1.2102	1.5282	2.5075	2.9428	2.5000	1.8838	2.1194	2.7768	3.4338	2.6383	2.7602	2.7205
O2	1.3476		2.2477	2.3809	3.7064	4.2010	2.8629	0.9681	2.6537	4.0012	4.4937	3.9238	2.6216	3.1407
O3	1.2102	2.2477		2.4386	2.7955	2.8492	3.4868	2.3019	3.0772	2.8081	3.8657	2.1867	3.8884	3.4876
C4	1.5282	2.3809	2.4386		1.5285	2.4515	1.4587	3.2176	1.0925	2.1518	2.1262	2.6828	2.0584	2.0570
C5	2.5075	3.7064	2.7955	1.5285		1.4107	2.4468	4.3881	2.1322	1.0968	1.0875	1.9300	3.3414	2.7173
O6	2.9428	4.2010	2.8492	2.4515	1.4107		3.7085	4.7181	2.6635	2.0829	2.0245	0.9631	4.4821	4.0434
N7	2.5000	2.8629	3.4868	1.4587	2.4468	3.7085		3.7543	2.0790	2.6927	2.6268	4.0064	1.0110	1.0128
H8	1.8838	0.9681	2.3019	3.2176	4.3881	4.7181	3.7543		3.5225	4.5720	5.2741	4.2617	3.5259	3.8862
H9	2.1194	2.6537	3.0772	1.0925	2.1322	2.6635	2.0790	3.5225		3.0390	2.4365	3.0361	2.3627	2.9379
H10	2.7768	4.0012	2.8081	2.1518	1.0968	2.0829	2.6927	4.5720	3.0390		1.7653	2.2778	3.6499	2.5371
H11	3.4338	4.4937	3.8657	2.1262	1.0875	2.0245	2.6268	5.2741	2.4365	1.7653		2.8120	3.5357	3.0116
H12	2.6383	3.9238	2.1867	2.6828	1.9300	0.9631	4.0064	4.2617	3.0361	2.2778	2.8120		4.7167	4.2144
H13	2.7602	2.6216	3.8884	2.0584	3.3414	4.4821	1.0110	3.5259	2.3627	3.6499	3.5357	4.7167		1.6373
H14	2.7205	3.1407	3.4876	2.0570	2.7173	4.0434	1.0128	3.8862	2.9379	2.5371	3.0116	4.2144	1.6373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.749	C1	C4	C5	110.236
C1	C4	N7	113.622	C1	C4	H9	106.763
O2	C1	O3	122.887	O2	C1	C4	111.611
O3	C1	C4	125.473	C4	C5	O6	112.975
C4	C5	H10	108.985	C4	C5	H11	107.540
C4	N7	H13	111.628	C4	N7	H14	111.391
C5	C4	N7	109.965	C5	C4	H9	107.722
C5	O6	H12	107.284	O6	C5	H10	111.724
O6	C5	H11	107.558	N7	C4	H9	108.301
H10	C5	H11	107.839	H13	N7	H14	108.002

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B2PLYP/TZVP

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	0.144
2	O	-0.276
3	O	-0.325
4	C	-0.028
5	C	-0.098
6	O	-0.376
7	N	-0.404
8	H	0.291
9	H	0.153
10	H	0.095
11	H	0.137
12	H	0.281
13	H	0.215
14	H	0.193

	x	y	z	Total
	3.040	0.526	0.700	3.164
CHELPG
AIM
ESP

	x	y	z
x	8.475	0.089	-0.301
y	0.089	8.460	-0.272
z	-0.301	-0.272	6.641

<r²>	215.814
(<r²>)^1/2	14.691

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B2PLYP/TZVP

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)