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	hartrees
Energy at 0K	-393.629999
Energy at 298.15K	-393.639730
HF Energy	-393.629999
Nuclear repulsion energy	321.000181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3853	3853	5.92
2	A	3761	3761	2.45
3	A	3693	3693	135.04
4	A	3581	3581	3.97
5	A	3471	3471	2.30
6	A	3424	3424	1.90
7	A	3317	3317	17.64
8	A	1921	1921	66.22
9	A	1870	1870	11.21
10	A	1717	1717	83.96
11	A	1684	1684	3.48
12	A	1531	1531	26.55
13	A	1523	1523	3.53
14	A	1495	1495	1.79
15	A	1427	1427	10.72
16	A	1344	1344	1.68
17	A	1314	1314	18.49
18	A	1280	1280	96.42
19	A	1233	1233	18.01
20	A	1174	1174	20.53
21	A	1084	1084	25.75
22	A	1057	1057	2.93
23	A	970	970	94.71
24	A	824	824	9.45
25	A	743	743	147.48
26	A	693	693	4.47
27	A	656	656	78.61
28	A	571	571	10.57
29	A	521	521	49.36
30	A	420	420	6.80
31	A	337	337	2.26
32	A	290	290	5.15
33	A	273	273	38.98
34	A	219	219	22.00
35	A	165	165	0.90
36	A	65	65	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.775	-0.564	0.014
O2	2.093	-0.378	-0.358
O3	0.346	-1.596	0.544
C4	-0.075	0.705	-0.317
C5	-1.530	0.464	0.191
O6	-2.128	-0.691	-0.398
N7	0.469	1.965	0.228
H8	2.564	-1.231	-0.116
H9	-0.096	0.799	-1.415
H10	-1.503	0.406	1.298
H11	-2.137	1.341	-0.083
H12	-1.599	-1.437	0.018
H13	1.400	2.161	-0.186
H14	0.585	1.892	1.257

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3812	1.2368	1.5626	2.5299	2.9356	2.5565	1.9138	2.1582	2.7890	3.4812	2.5299	2.8025	2.7586
O2	1.3812		2.3121	2.4234	3.7591	4.2328	2.9103	1.0041	2.7006	4.0350	4.5737	3.8589	2.6372	3.1673
O3	1.2368	2.3121		2.4918	2.8077	2.7976	3.5769	2.3432	3.1248	2.8270	3.8963	2.0211	3.9693	3.5673
C4	1.5626	2.4234	2.4918		1.5595	2.4841	1.4773	3.2792	1.1022	2.1760	2.1704	2.6495	2.0772	2.0790
C5	2.5299	3.7591	2.8077	1.5595		1.4282	2.5000	4.4416	2.1789	1.1083	1.1016	1.9097	3.4068	2.7648
O6	2.9356	4.2328	2.7976	2.4841	1.4282		3.7676	4.7322	2.7175	2.1142	2.0563	1.0043	4.5421	4.0951
N7	2.5565	2.9103	3.5769	1.4773	2.5000	3.7676		3.8371	2.0928	2.7320	2.6976	3.9867	1.0378	1.0382
H8	1.9138	1.0041	2.3432	3.2792	4.4416	4.7322	3.8371		3.5896	4.6064	5.3589	4.1710	3.5865	3.9436
H9	2.1582	2.7006	3.1248	1.1022	2.1789	2.7175	2.0928	3.5896		3.0809	2.4964	3.0511	2.3675	2.9661
H10	2.7890	4.0350	2.8270	2.1760	1.1083	2.1142	2.7320	4.6064	3.0809		1.7845	2.2454	3.7026	2.5624
H11	3.4812	4.5737	3.8963	2.1704	1.1016	2.0563	2.6976	5.3589	2.4964	1.7845		2.8310	3.6324	3.0834
H12	2.5299	3.8589	2.0211	2.6495	1.9097	1.0043	3.9867	4.1710	3.0511	2.2454	2.8310		4.6883	4.1691
H13	2.8025	2.6372	3.9693	2.0772	3.4068	4.5421	1.0378	3.5865	2.3675	3.7026	3.6324	4.6883		1.6793
H14	2.7586	3.1673	3.5673	2.0790	2.7648	4.0951	1.0382	3.9436	2.9661	2.5624	3.0834	4.1691	1.6793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	105.617	C1	C4	C5	108.259
C1	C4	N7	114.460	C1	C4	H9	106.900
O2	C1	O3	123.958	O2	C1	C4	110.666
O3	C1	C4	125.374	C4	C5	O6	112.417
C4	C5	H10	108.115	C4	C5	H11	108.056
C4	N7	H13	110.132	C4	N7	H14	110.253
C5	C4	N7	110.788	C5	C4	H9	108.673
C5	O6	H12	102.042	O6	C5	H10	112.310
O6	C5	H11	108.053	N7	C4	H9	107.561
H10	C5	H11	107.705	H13	N7	H14	107.988

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: M06-2X/STO-3G

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	0.227
2	O	-0.241
3	O	-0.231
4	C	-0.013
5	C	-0.040
6	O	-0.288
7	N	-0.368
8	H	0.218
9	H	0.094
10	H	0.051
11	H	0.083
12	H	0.192
13	H	0.166
14	H	0.154

	x	y	z	Total
	3.346	-0.955	0.868	3.587
CHELPG
AIM
ESP

	x	y	z
x	5.063	0.060	0.124
y	0.060	4.653	-0.015
z	0.124	-0.015	2.764

<r²>	217.508
(<r²>)^1/2	14.748

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)