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	hartrees
Energy at 0K	-399.029316
Energy at 298.15K	-399.039210
HF Energy	-399.029316
Nuclear repulsion energy	324.186956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3773	3661	54.19
2	A	3735	3624	73.01
3	A	3582	3476	6.42
4	A	3491	3388	2.09
5	A	3119	3027	17.13
6	A	3066	2975	12.88
7	A	3006	2917	43.42
8	A	1779	1726	279.03
9	A	1642	1594	30.14
10	A	1479	1435	4.99
11	A	1415	1373	31.59
12	A	1386	1345	11.46
13	A	1375	1334	35.01
14	A	1362	1322	11.95
15	A	1302	1264	6.08
16	A	1235	1198	21.79
17	A	1174	1139	15.94
18	A	1151	1117	219.58
19	A	1118	1085	27.65
20	A	1079	1047	106.94
21	A	1021	991	34.03
22	A	987	958	1.73
23	A	843	818	122.43
24	A	804	780	49.56
25	A	739	717	18.19
26	A	618	600	82.21
27	A	586	568	19.64
28	A	512	497	122.85
29	A	492	477	60.83
30	A	451	438	8.72
31	A	289	280	8.55
32	A	283	274	24.90
33	A	270	262	8.85
34	A	202	196	1.48
35	A	143	139	4.87
36	A	36	35	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.808	-0.528	0.017
O2	2.078	-0.320	-0.390
O3	0.461	-1.548	0.577
C4	-0.100	0.668	-0.304
C5	-1.533	0.413	0.190
O6	-2.127	-0.728	-0.397
N7	0.392	1.940	0.230
H8	2.601	-1.106	-0.165
H9	-0.132	0.750	-1.401
H10	-1.531	0.349	1.292
H11	-2.141	1.281	-0.093
H12	-1.681	-1.510	-0.048
H13	1.286	2.201	-0.175
H14	0.506	1.907	1.240

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3507	1.2134	1.5357	2.5288	2.9705	2.5121	1.8930	2.1278	2.8044	3.4613	2.6760	2.7780	2.7416
O2	1.3507		2.2491	2.3936	3.7305	4.2254	2.8873	0.9698	2.6556	4.0383	4.5230	3.9582	2.6520	3.1767
O3	1.2134	2.2491		2.4496	2.8233	2.8843	3.5055	2.3080	3.0890	2.8418	3.9013	2.2316	3.9116	3.5177
C4	1.5357	2.3936	2.4496		1.5371	2.4634	1.4640	3.2343	1.1004	2.1675	2.1418	2.7039	2.0704	2.0696
C5	2.5288	3.7305	2.8233	1.5371		1.4139	2.4573	4.4186	2.1460	1.1045	1.0965	1.9434	3.3579	2.7367
O6	2.9705	4.2254	2.8843	2.4634	1.4139		3.7224	4.7490	2.6782	2.0898	2.0316	0.9657	4.5031	4.0684
N7	2.5121	2.8873	3.5055	1.4640	2.4573	3.7224		3.7831	2.0853	2.7129	2.6374	4.0344	1.0152	1.0172
H8	1.8930	0.9698	2.3080	3.2343	4.4186	4.7490	3.7831		3.5268	4.6169	5.3094	4.3029	3.5590	3.9296
H9	2.1278	2.6556	3.0890	1.1004	2.1460	2.6782	2.0853	3.5268		3.0611	2.4555	3.0557	2.3706	2.9526
H10	2.8044	4.0383	2.8418	2.1675	1.1045	2.0898	2.7129	4.6169	3.0611		1.7774	2.2961	3.6769	2.5649
H11	3.4613	4.5230	3.9013	2.1418	1.0965	2.0316	2.6374	5.3094	2.4555	1.7774		2.8287	3.5494	3.0288
H12	2.6760	3.9582	2.2316	2.7039	1.9434	0.9657	4.0344	4.3029	3.0557	2.2961	2.8287		4.7531	4.2560
H13	2.7780	2.6520	3.9116	2.0704	3.3579	4.5031	1.0152	3.5590	2.3706	3.6769	3.5494	4.7531		1.6422
H14	2.7416	3.1767	3.5177	2.0696	2.7367	4.0684	1.0172	3.9296	2.9526	2.5649	3.0288	4.2560	1.6422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.199	C1	C4	C5	110.763
C1	C4	N7	113.715	C1	C4	H9	106.467
O2	C1	O3	122.507	O2	C1	C4	111.884
O3	C1	C4	125.606	C4	C5	O6	113.119
C4	C5	H10	109.184	C4	C5	H11	107.653
C4	N7	H13	111.983	C4	N7	H14	111.781
C5	C4	N7	109.902	C5	C4	H9	107.759
C5	O6	H12	108.025	O6	C5	H10	111.567
O6	C5	H11	107.371	N7	C4	H9	107.973
H10	C5	H11	107.716	H13	N7	H14	107.799

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3LYP/aug-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	0.730
2	O	-0.442
3	O	-0.537
4	C	0.362
5	C	1.437
6	O	-0.457
7	N	-0.012
8	H	0.139
9	H	-0.448
10	H	-0.393
11	H	-0.320
12	H	0.095
13	H	-0.066
14	H	-0.086

	x	y	z	Total
	2.845	0.770	0.507	2.991
CHELPG
AIM
ESP

	x	y	z
x	9.704	-0.066	-0.289
y	-0.066	9.698	-0.187
z	-0.289	-0.187	7.608

<r²>	217.317
(<r²>)^1/2	14.742

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)