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	hartrees
Energy at 0K	-398.993063
Energy at 298.15K	-399.003127
HF Energy	-398.993063
Nuclear repulsion energy	326.663317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3851	3682	66.74
2	A	3822	3654	83.00
3	A	3632	3472	6.06
4	A	3542	3386	1.89
5	A	3126	2989	19.05
6	A	3072	2937	13.26
7	A	3005	2872	50.02
8	A	1833	1752	279.95
9	A	1672	1598	34.05
10	A	1511	1445	4.17
11	A	1440	1377	33.69
12	A	1408	1346	14.10
13	A	1399	1338	70.84
14	A	1386	1325	7.84
15	A	1327	1269	9.92
16	A	1251	1196	13.71
17	A	1207	1154	16.07
18	A	1184	1132	204.39
19	A	1151	1100	24.52
20	A	1121	1071	117.47
21	A	1039	993	32.55
22	A	1007	963	0.27
23	A	870	832	151.12
24	A	823	787	49.32
25	A	753	720	24.16
26	A	631	603	91.86
27	A	585	560	9.32
28	A	537	514	178.44
29	A	517	495	20.05
30	A	448	428	7.91
31	A	306	293	5.83
32	A	295	282	9.52
33	A	264	253	27.87
34	A	220	210	4.01
35	A	163	156	3.98
36	A	33	32	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.797	-0.528	0.010
O2	2.060	-0.317	-0.384
O3	0.454	-1.537	0.569
C4	-0.101	0.665	-0.306
C5	-1.520	0.410	0.196
O6	-2.112	-0.715	-0.395
N7	0.396	1.923	0.228
H8	2.572	-1.098	-0.148
H9	-0.141	0.748	-1.394
H10	-1.503	0.333	1.290
H11	-2.123	1.277	-0.066
H12	-1.652	-1.487	-0.058
H13	1.287	2.169	-0.176
H14	0.513	1.872	1.231

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3394	1.2039	1.5261	2.5065	2.9428	2.4929	1.8708	2.1164	2.7693	3.4339	2.6307	2.7471	2.7077
O2	1.3394		2.2305	2.3748	3.6986	4.1904	2.8567	0.9631	2.6455	3.9896	4.4877	3.9050	2.6114	3.1295
O3	1.2039	2.2305		2.4338	2.7978	2.8613	3.4775	2.2787	3.0710	2.8011	3.8686	2.1977	3.8710	3.4738
C4	1.5261	2.3748	2.4338		1.5265	2.4405	1.4539	3.2058	1.0924	2.1501	2.1263	2.6638	2.0508	2.0483
C5	2.5065	3.6986	2.7978	1.5265		1.4020	2.4412	4.3744	2.1319	1.0971	1.0883	1.9181	3.3336	2.7094
O6	2.9428	4.1904	2.8613	2.4405	1.4020		3.6925	4.7055	2.6503	2.0756	2.0192	0.9591	4.4631	4.0281
N7	2.4929	2.8567	3.4775	1.4539	2.4412	3.6925		3.7422	2.0736	2.6948	2.6171	3.9873	1.0093	1.0110
H8	1.8708	0.9631	2.2787	3.2058	4.3744	4.7055	3.7422		3.5098	4.5518	5.2623	4.2423	3.5105	3.8686
H9	2.1164	2.6455	3.0710	1.0924	2.1319	2.6503	2.0736	3.5098		3.0388	2.4440	3.0103	2.3544	2.9296
H10	2.7693	3.9896	2.8011	2.1501	1.0971	2.0756	2.6948	4.5518	3.0388		1.7656	2.2692	3.6478	2.5371
H11	3.4339	4.4877	3.8686	2.1263	1.0883	2.0192	2.6171	5.2623	2.4440	1.7656		2.8035	3.5270	2.9976
H12	2.6307	3.9050	2.1977	2.6638	1.9181	0.9591	3.9873	4.2423	3.0103	2.2692	2.8035		4.6919	4.1986
H13	2.7471	2.6114	3.8710	2.0508	3.3336	4.4631	1.0093	3.5105	2.3544	3.6478	3.5270	4.6919		1.6330
H14	2.7077	3.1295	3.4738	2.0483	2.7094	4.0281	1.0110	3.8686	2.9296	2.5371	2.9976	4.1986	1.6330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.561	C1	C4	C5	110.391
C1	C4	N7	113.529	C1	C4	H9	106.679
O2	C1	O3	122.486	O2	C1	C4	111.779
O3	C1	C4	125.717	C4	C5	O6	112.824
C4	C5	H10	108.976	C4	C5	H11	107.636
C4	N7	H13	111.456	C4	N7	H14	111.126
C5	C4	N7	109.966	C5	C4	H9	107.837
C5	O6	H12	107.165	O6	C5	H10	111.731
O6	C5	H11	107.685	N7	C4	H9	108.211
H10	C5	H11	107.778	H13	N7	H14	107.866

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: wB97X-D/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	0.279
2	O	-0.244
3	O	-0.332
4	C	-0.040
5	C	0.028
6	O	-0.354
7	N	-0.310
8	H	0.213
9	H	0.123
10	H	0.061
11	H	0.098
12	H	0.212
13	H	0.140
14	H	0.124

	x	y	z	Total
	3.120	0.564	0.592	3.225
CHELPG
AIM
ESP

	x	y	z
x	8.580	0.099	-0.202
y	0.099	8.387	-0.164
z	-0.202	-0.164	6.521

<r²>	214.751
(<r²>)^1/2	14.654

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)