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	hartrees
Energy at 0K	-398.841299
Energy at 298.15K	-398.851292
HF Energy	-398.841299
Nuclear repulsion energy	326.377228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3772	3626	26.74
2	A	3762	3617	145.53
3	A	3608	3469	4.52
4	A	3523	3387	1.16
5	A	3108	2988	22.32
6	A	3039	2921	13.40
7	A	2961	2847	60.88
8	A	1816	1746	231.77
9	A	1662	1598	32.05
10	A	1502	1444	1.57
11	A	1452	1396	52.10
12	A	1390	1336	25.56
13	A	1383	1329	43.91
14	A	1376	1323	22.65
15	A	1318	1267	11.25
16	A	1235	1187	5.29
17	A	1202	1156	15.27
18	A	1183	1138	173.33
19	A	1153	1109	51.39
20	A	1117	1074	103.84
21	A	1028	989	37.12
22	A	993	955	1.02
23	A	882	848	169.22
24	A	813	781	32.06
25	A	744	715	33.02
26	A	649	624	79.91
27	A	583	560	122.75
28	A	562	540	48.09
29	A	535	514	29.01
30	A	421	405	6.92
31	A	314	301	4.61
32	A	297	286	5.31
33	A	242	232	15.16
34	A	222	214	24.84
35	A	159	153	1.92
36	A	22	22	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.778	-0.542	0.003
O2	2.056	-0.342	-0.358
O3	0.400	-1.555	0.542
C4	-0.089	0.676	-0.311
C5	-1.515	0.440	0.189
O6	-2.100	-0.700	-0.380
N7	0.434	1.924	0.225
H8	2.543	-1.141	-0.119
H9	-0.125	0.762	-1.404
H10	-1.502	0.390	1.289
H11	-2.118	1.307	-0.096
H12	-1.622	-1.450	-0.015
H13	1.338	2.138	-0.176
H14	0.555	1.859	1.229

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3423	1.2077	1.5278	2.5017	2.9082	2.4998	1.8678	2.1207	2.7791	3.4374	2.5669	2.7439	2.7054
O2	1.3423		2.2404	2.3745	3.6961	4.1713	2.8470	0.9661	2.6588	3.9884	4.4952	3.8566	2.5885	3.1011
O3	1.2077	2.2404		2.4377	2.7878	2.7991	3.4932	2.2802	3.0711	2.8211	3.8646	2.1008	3.8771	3.4857
C4	1.5278	2.3745	2.4377		1.5296	2.4376	1.4557	3.2042	1.0973	2.1542	2.1357	2.6381	2.0478	2.0465
C5	2.5017	3.6961	2.7878	1.5296		1.4017	2.4503	4.3663	2.1390	1.1019	1.0934	1.9041	3.3406	2.7174
O6	2.9082	4.1713	2.7991	2.4376	1.4017		3.6977	4.6717	2.6622	2.0816	2.0264	0.9619	4.4630	4.0238
N7	2.4998	2.8470	3.4932	1.4557	2.4503	3.6977		3.7366	2.0779	2.6899	2.6453	3.9589	1.0121	1.0137
H8	1.8678	0.9661	2.2802	3.2042	4.3663	4.6717	3.7366		3.5205	4.5488	5.2649	4.1784	3.4942	3.8434
H9	2.1207	2.6588	3.0711	1.0973	2.1390	2.6622	2.0779	3.5205		3.0483	2.4458	3.0113	2.3542	2.9331
H10	2.7791	3.9884	2.8211	2.1542	1.1019	2.0816	2.6899	4.5488	3.0483		1.7715	2.2588	3.6432	2.5289
H11	3.4374	4.4952	3.8646	2.1357	1.0934	2.0264	2.6453	5.2649	2.4458	1.7715		2.8022	3.5559	3.0344
H12	2.5669	3.8566	2.1008	2.6381	1.9041	0.9619	3.9589	4.1784	3.0113	2.2588	2.8022		4.6550	4.1525
H13	2.7439	2.5885	3.8771	2.0478	3.3406	4.4630	1.0121	3.4942	2.3542	3.6432	3.5559	4.6550		1.6330
H14	2.7054	3.1011	3.4857	2.0465	2.7174	4.0238	1.0137	3.8434	2.9331	2.5289	3.0344	4.1525	1.6330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.892	C1	C4	C5	109.821
C1	C4	N7	113.816	C1	C4	H9	106.626
O2	C1	O3	122.857	O2	C1	C4	111.484
O3	C1	C4	125.627	C4	C5	O6	112.451
C4	C5	H10	108.807	C4	C5	H11	107.864
C4	N7	H13	110.875	C4	N7	H14	110.671
C5	C4	N7	110.303	C5	C4	H9	107.894
C5	O6	H12	105.830	O6	C5	H10	111.945
O6	C5	H11	107.978	N7	C4	H9	108.140
H10	C5	H11	107.600	H13	N7	H14	107.437

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.458
2	O	-0.397
3	O	-0.380
4	C	-0.162
5	C	-0.084
6	O	-0.448
7	N	-0.557
8	H	0.321
9	H	0.161
10	H	0.105
11	H	0.150
12	H	0.314
13	H	0.265
14	H	0.254

	x	y	z	Total
	3.392	0.426	0.639	3.478
CHELPG
AIM
ESP

	x	y	z
x	8.273	0.132	-0.010
y	0.132	7.872	-0.014
z	-0.010	-0.014	5.889

<r²>	215.142
(<r²>)^1/2	14.668

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)