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	hartrees
Energy at 0K	-398.975165
Energy at 298.15K	-398.985235
HF Energy	-398.975165
Nuclear repulsion energy	326.914379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3821	3656	68.37
2	A	3810	3645	102.02
3	A	3629	3472	5.01
4	A	3544	3390	1.43
5	A	3135	3000	20.81
6	A	3058	2926	14.50
7	A	2994	2864	58.71
8	A	1829	1749	273.61
9	A	1675	1602	37.92
10	A	1511	1446	3.30
11	A	1453	1390	40.65
12	A	1404	1343	2.91
13	A	1398	1337	63.75
14	A	1386	1326	27.52
15	A	1329	1271	8.25
16	A	1249	1195	12.20
17	A	1210	1157	32.19
18	A	1192	1141	187.70
19	A	1158	1108	33.50
20	A	1122	1073	111.80
21	A	1040	995	36.39
22	A	1005	962	0.16
23	A	880	842	171.73
24	A	824	788	42.25
25	A	752	719	31.88
26	A	647	619	96.43
27	A	582	556	39.79
28	A	565	541	169.54
29	A	531	508	16.75
30	A	435	416	7.76
31	A	311	298	5.95
32	A	295	283	7.81
33	A	252	242	28.77
34	A	221	212	11.35
35	A	165	158	2.43
36	A	29	28	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.774	-0.544	-0.002
O2	2.052	-0.347	-0.352
O3	0.394	-1.553	0.536
C4	-0.087	0.674	-0.311
C5	-1.509	0.445	0.191
O6	-2.103	-0.690	-0.377
N7	0.444	1.917	0.223
H8	2.538	-1.145	-0.113
H9	-0.127	0.757	-1.401
H10	-1.494	0.391	1.289
H11	-2.104	1.314	-0.091
H12	-1.639	-1.447	-0.014
H13	1.343	2.134	-0.185
H14	0.567	1.856	1.226

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3398	1.2050	1.5232	2.4957	2.9046	2.4929	1.8670	2.1129	2.7720	3.4266	2.5760	2.7437	2.7037
O2	1.3398		2.2345	2.3704	3.6883	4.1687	2.8354	0.9642	2.6584	3.9765	4.4829	3.8659	2.5853	3.0899
O3	1.2050	2.2345		2.4308	2.7814	2.7953	3.4845	2.2773	3.0602	2.8129	3.8541	2.1083	3.8748	3.4826
C4	1.5232	2.3704	2.4308		1.5251	2.4344	1.4533	3.1995	1.0945	2.1491	2.1272	2.6447	2.0475	2.0461
C5	2.4957	3.6883	2.7814	1.5251		1.4018	2.4454	4.3590	2.1317	1.0991	1.0898	1.9083	3.3354	2.7146
O6	2.9046	4.1687	2.7953	2.4344	1.4018		3.6933	4.6705	2.6546	2.0771	2.0242	0.9599	4.4589	4.0222
N7	2.4929	2.8354	3.4845	1.4533	2.4454	3.6933		3.7241	2.0757	2.6873	2.6370	3.9636	1.0106	1.0123
H8	1.8670	0.9642	2.2773	3.1995	4.3590	4.6705	3.7241		3.5183	4.5369	5.2528	4.1889	3.4899	3.8316
H9	2.1129	2.6584	3.0602	1.0945	2.1317	2.6546	2.0757	3.5183		3.0400	2.4361	3.0119	2.3526	2.9310
H10	2.7720	3.9765	2.8129	2.1491	1.0991	2.0771	2.6873	4.5369	3.0400		1.7687	2.2574	3.6413	2.5296
H11	3.4266	4.4829	3.8541	2.1272	1.0898	2.0242	2.6370	5.2528	2.4361	1.7687		2.8013	3.5442	3.0268
H12	2.5760	3.8659	2.1083	2.6447	1.9083	0.9599	3.9636	4.1889	3.0119	2.2574	2.8013		4.6629	4.1607
H13	2.7437	2.5853	3.8748	2.0475	3.3354	4.4589	1.0106	3.4899	2.3526	3.6413	3.5442	4.6629		1.6339
H14	2.7037	3.0899	3.4826	2.0461	2.7146	4.0222	1.0123	3.8316	2.9310	2.5296	3.0268	4.1607	1.6339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.126	C1	C4	C5	109.911
C1	C4	N7	113.744	C1	C4	H9	106.487
O2	C1	O3	122.733	O2	C1	C4	111.616
O3	C1	C4	125.596	C4	C5	O6	112.489
C4	C5	H10	108.884	C4	C5	H11	107.715
C4	N7	H13	111.135	C4	N7	H14	110.909
C5	C4	N7	110.360	C5	C4	H9	107.793
C5	O6	H12	106.303	O6	C5	H10	111.745
O6	C5	H11	108.012	N7	C4	H9	108.295
H10	C5	H11	107.806	H13	N7	H14	107.742

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: mPW1PW91/6-311G**

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	0.415
2	O	-0.334
3	O	-0.376
4	C	-0.199
5	C	0.006
6	O	-0.397
7	N	-0.449
8	H	0.263
9	H	0.176
10	H	0.100
11	H	0.136
12	H	0.248
13	H	0.214
14	H	0.198

	x	y	z	Total
	3.402	0.425	0.698	3.498
CHELPG
AIM
ESP

	x	y	z
x	8.109	0.158	-0.145
y	0.158	7.834	-0.094
z	-0.145	-0.094	5.884

<r²>	214.850
(<r²>)^1/2	14.658

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)