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	hartrees
Energy at 0K	-399.011203
Energy at 298.15K	-399.021214
HF Energy	-399.011203
Nuclear repulsion energy	326.839817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3822	3646	64.33
2	A	3799	3624	84.86
3	A	3639	3472	7.33
4	A	3548	3385	2.94
5	A	3140	2996	16.35
6	A	3076	2935	12.59
7	A	3014	2876	47.62
8	A	1823	1740	288.50
9	A	1673	1596	39.33
10	A	1505	1436	5.64
11	A	1441	1374	28.69
12	A	1413	1348	10.54
13	A	1397	1333	49.06
14	A	1388	1324	21.80
15	A	1325	1264	10.54
16	A	1252	1195	17.91
17	A	1204	1148	12.58
18	A	1175	1121	207.88
19	A	1145	1093	30.90
20	A	1113	1061	118.78
21	A	1038	990	34.14
22	A	1004	958	1.03
23	A	857	818	136.86
24	A	819	781	75.23
25	A	752	718	23.11
26	A	630	601	97.44
27	A	590	563	16.04
28	A	542	517	210.09
29	A	515	491	9.05
30	A	451	430	10.15
31	A	297	284	5.60
32	A	287	274	14.49
33	A	266	254	26.63
34	A	210	200	3.84
35	A	156	149	4.93
36	A	34	32	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.789	-0.532	0.008
O2	2.057	-0.335	-0.378
O3	0.428	-1.537	0.566
C4	-0.093	0.670	-0.307
C5	-1.514	0.423	0.189
O6	-2.106	-0.710	-0.390
N7	0.412	1.922	0.228
H8	2.563	-1.123	-0.143
H9	-0.131	0.753	-1.397
H10	-1.505	0.361	1.285
H11	-2.113	1.289	-0.089
H12	-1.651	-1.479	-0.036
H13	1.306	2.165	-0.175
H14	0.523	1.876	1.233

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3405	1.2047	1.5239	2.4996	2.9273	2.4920	1.8762	2.1148	2.7724	3.4274	2.6172	2.7525	2.7149
O2	1.3405		2.2339	2.3749	3.6947	4.1799	2.8575	0.9653	2.6480	3.9920	4.4849	3.8955	2.6187	3.1367
O3	1.2047	2.2339		2.4299	2.7850	2.8316	3.4751	2.2875	3.0676	2.8024	3.8565	2.1649	3.8764	3.4793
C4	1.5239	2.3749	2.4299		1.5249	2.4414	1.4524	3.2091	1.0936	2.1497	2.1239	2.6676	2.0521	2.0512
C5	2.4996	3.6947	2.7850	1.5249		1.4031	2.4411	4.3731	2.1298	1.0978	1.0888	1.9202	3.3345	2.7116
O6	2.9273	4.1799	2.8316	2.4414	1.4031		3.6945	4.6935	2.6558	2.0765	2.0211	0.9612	4.4667	4.0292
N7	2.4920	2.8575	3.4751	1.4524	2.4411	3.6945		3.7461	2.0744	2.6884	2.6233	3.9863	1.0100	1.0116
H8	1.8762	0.9653	2.2875	3.2091	4.3731	4.6935	3.7461		3.5143	4.5593	5.2620	4.2300	3.5207	3.8797
H9	2.1148	2.6480	3.0676	1.0936	2.1298	2.6558	2.0744	3.5143		3.0384	2.4345	3.0237	2.3562	2.9337
H10	2.7724	3.9920	2.8024	2.1497	1.0978	2.0765	2.6884	4.5593	3.0384		1.7661	2.2694	3.6449	2.5322
H11	3.4274	4.4849	3.8565	2.1239	1.0888	2.0211	2.6233	5.2620	2.4345	1.7661		2.8066	3.5307	3.0074
H12	2.6172	3.8955	2.1649	2.6676	1.9202	0.9612	3.9863	4.2300	3.0237	2.2694	2.8066		4.6947	4.1946
H13	2.7525	2.6187	3.8764	2.0521	3.3345	4.4667	1.0100	3.5207	2.3562	3.6449	3.5307	4.6947		1.6366
H14	2.7149	3.1367	3.4793	2.0512	2.7116	4.0292	1.0116	3.8797	2.9337	2.5322	3.0074	4.1946	1.6366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.803	C1	C4	C5	110.146
C1	C4	N7	113.689	C1	C4	H9	106.631
O2	C1	O3	122.639	O2	C1	C4	111.855
O3	C1	C4	125.481	C4	C5	O6	112.920
C4	C5	H10	109.017	C4	C5	H11	107.529
C4	N7	H13	111.631	C4	N7	H14	111.455
C5	C4	N7	110.124	C5	C4	H9	107.709
C5	O6	H12	107.133	O6	C5	H10	111.683
O6	C5	H11	107.733	N7	C4	H9	108.297
H10	C5	H11	107.739	H13	N7	H14	108.107

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: mPW1PW91/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	0.166
2	O	-0.272
3	O	-0.341
4	C	-0.070
5	C	-0.114
6	O	-0.366
7	N	-0.416
8	H	0.295
9	H	0.162
10	H	0.103
11	H	0.143
12	H	0.285
13	H	0.224
14	H	0.202

	x	y	z	Total
	3.184	0.586	0.671	3.306
CHELPG
AIM
ESP

	x	y	z
x	8.430	0.095	-0.255
y	0.095	8.411	-0.228
z	-0.255	-0.228	6.516

<r²>	214.338
(<r²>)^1/2	14.640

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)