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	hartrees
Energy at 0K	-398.838456
Energy at 298.15K	-398.848747
HF Energy	-398.838456
Nuclear repulsion energy	326.643334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3803	3803	100.28
2	A	3774	3774	111.47
3	A	3589	3589	6.99
4	A	3503	3503	1.68
5	A	3144	3144	20.94
6	A	3067	3067	13.54
7	A	3018	3018	59.30
8	A	1862	1862	270.55
9	A	1648	1648	34.86
10	A	1490	1490	3.12
11	A	1456	1456	36.36
12	A	1407	1407	111.23
13	A	1398	1398	16.58
14	A	1382	1382	4.17
15	A	1325	1325	12.96
16	A	1246	1246	19.24
17	A	1223	1223	47.07
18	A	1209	1209	135.44
19	A	1176	1176	53.52
20	A	1147	1147	87.94
21	A	1047	1047	41.83
22	A	1015	1015	1.80
23	A	932	932	161.12
24	A	829	829	26.09
25	A	759	759	37.49
26	A	669	669	85.93
27	A	596	596	165.34
28	A	579	579	16.27
29	A	547	547	34.38
30	A	433	433	8.16
31	A	336	336	16.70
32	A	322	322	7.23
33	A	263	263	18.22
34	A	248	248	4.37
35	A	179	179	1.79
36	A	43	43	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.761	-0.550	-0.005
O2	2.047	-0.363	-0.339
O3	0.360	-1.559	0.524
C4	-0.083	0.680	-0.317
C5	-1.502	0.461	0.197
O6	-2.097	-0.673	-0.375
N7	0.468	1.913	0.219
H8	2.524	-1.173	-0.098
H9	-0.123	0.764	-1.415
H10	-1.472	0.402	1.302
H11	-2.099	1.339	-0.079
H12	-1.623	-1.436	-0.017
H13	1.382	2.099	-0.188
H14	0.600	1.830	1.227

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3422	1.2077	1.5237	2.4861	2.8845	2.4899	1.8727	2.1205	2.7567	3.4285	2.5436	2.7267	2.6840
O2	1.3422		2.2412	2.3721	3.6824	4.1561	2.8254	0.9709	2.6717	3.9579	4.4898	3.8377	2.5544	3.0584
O3	1.2077	2.2412		2.4319	2.7659	2.7620	3.4866	2.2849	3.0638	2.7938	3.8483	2.0594	3.8641	3.4691
C4	1.5237	2.3721	2.4319		1.5243	2.4265	1.4535	3.2065	1.1019	2.1513	2.1343	2.6336	2.0444	2.0429
C5	2.4861	3.6824	2.7659	1.5243		1.4024	2.4473	4.3549	2.1425	1.1070	1.0979	1.9124	3.3391	2.7115
O6	2.8845	4.1561	2.7620	2.4265	1.4024		3.6905	4.6567	2.6535	2.0873	2.0339	0.9665	4.4525	4.0130
N7	2.4899	2.8254	3.4866	1.4535	2.4473	3.6905		3.7216	2.0837	2.6873	2.6476	3.9551	1.0179	1.0194
H8	1.8727	0.9709	2.2849	3.2065	4.3549	4.6567	3.7216		3.5351	4.5181	5.2622	4.1568	3.4668	3.8045
H9	2.1205	2.6717	3.0638	1.1019	2.1425	2.6535	2.0837	3.5351		3.0550	2.4536	3.0067	2.3572	2.9393
H10	2.7567	3.9579	2.7938	2.1513	1.1070	2.0873	2.6873	4.5181	3.0550		1.7832	2.2671	3.6401	2.5181
H11	3.4285	4.4898	3.8483	2.1343	1.0979	2.0339	2.6476	5.2622	2.4536	1.7832		2.8163	3.5651	3.0384
H12	2.5436	3.8377	2.0594	2.6336	1.9124	0.9665	3.9551	4.1568	3.0067	2.2671	2.8163		4.6430	4.1420
H13	2.7267	2.5544	3.8641	2.0444	3.3391	4.4525	1.0179	3.4668	2.3572	3.6401	3.5651	4.6430		1.6387
H14	2.6840	3.0584	3.4691	2.0429	2.7115	4.0130	1.0194	3.8045	2.9393	2.5181	3.0384	4.1420	1.6387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.022	C1	C4	C5	109.299
C1	C4	N7	113.483	C1	C4	H9	106.617
O2	C1	O3	122.943	O2	C1	C4	111.563
O3	C1	C4	125.438	C4	C5	O6	111.937
C4	C5	H10	108.645	C4	C5	H11	107.860
C4	N7	H13	110.391	C4	N7	H14	110.170
C5	C4	N7	110.518	C5	C4	H9	108.253
C5	O6	H12	106.207	O6	C5	H10	112.033
O6	C5	H11	108.258	N7	C4	H9	108.471
H10	C5	H11	107.947	H13	N7	H14	107.097

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: M06-2X/cc-pVDZ

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	0.236
2	O	-0.199
3	O	-0.281
4	C	-0.133
5	C	0.173
6	O	-0.297
7	N	-0.174
8	H	0.177
9	H	0.075
10	H	0.014
11	H	0.050
12	H	0.161
13	H	0.104
14	H	0.093

	x	y	z	Total
	3.380	0.303	0.673	3.460
CHELPG
AIM
ESP

	x	y	z
x	7.774	0.197	-0.015
y	0.197	7.436	-0.013
z	-0.015	-0.013	5.611

<r²>	214.896
(<r²>)^1/2	14.659

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: M06-2X/cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)