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	hartrees
Energy at 0K	-396.623989
Energy at 298.15K	-396.633820
HF Energy	-396.623989
Nuclear repulsion energy	319.988622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3361	3342	0.32
2	A	3286	3268	3.53
3	A	3272	3254	2.10
4	A	3177	3159	62.81
5	A	3051	3034	32.62
6	A	2992	2975	9.08
7	A	2862	2846	85.99
8	A	1688	1679	27.66
9	A	1636	1627	103.52
10	A	1534	1525	0.65
11	A	1450	1442	104.05
12	A	1370	1362	5.11
13	A	1356	1349	4.94
14	A	1324	1317	16.91
15	A	1304	1297	10.25
16	A	1220	1213	15.12
17	A	1163	1157	8.11
18	A	1110	1104	6.70
19	A	1053	1047	172.12
20	A	1007	1001	98.49
21	A	976	971	45.84
22	A	915	910	5.67
23	A	763	759	43.34
24	A	731	727	211.04
25	A	689	685	74.35
26	A	662	659	110.09
27	A	633	629	134.61
28	A	531	528	8.09
29	A	507	505	49.08
30	A	388	386	8.94
31	A	303	301	2.34
32	A	285	283	11.01
33	A	242	241	5.06
34	A	220	219	43.44
35	A	165	165	0.57
36	A	54	54	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.746	-0.579	0.008
O2	2.068	-0.427	-0.354
O3	0.295	-1.597	0.550
C4	-0.059	0.696	-0.318
C5	-1.504	0.508	0.195
O6	-2.142	-0.645	-0.392
N7	0.538	1.941	0.223
H8	2.586	-1.251	-0.128
H9	-0.094	0.781	-1.416
H10	-1.464	0.465	1.305
H11	-2.075	1.403	-0.084
H12	-1.687	-1.450	-0.024
H13	1.453	2.148	-0.202
H14	0.644	1.906	1.248

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3783	1.2379	1.5430	2.5062	2.9160	2.5384	1.9635	2.1411	2.7673	3.4492	2.5842	2.8252	2.7795
O2	1.3783		2.3078	2.4050	3.7324	4.2149	2.8775	0.9995	2.6944	4.0023	4.5367	3.9050	2.6514	3.1678
O3	1.2379	2.3078		2.4769	2.7917	2.7804	3.5614	2.4142	3.1098	2.8133	3.8753	2.0684	3.9910	3.5884
C4	1.5430	2.4050	2.4769		1.5449	2.4781	1.4832	3.2899	1.1018	2.1591	2.1492	2.7096	2.0998	2.1002
C5	2.5062	3.7324	2.7917	1.5449		1.4430	2.4947	4.4641	2.1585	1.1107	1.0976	1.9794	3.4046	2.7700
O6	2.9160	4.2149	2.7804	2.4781	1.4430		3.7746	4.7738	2.6974	2.1375	2.0724	0.9955	4.5564	4.1176
N7	2.5384	2.8775	3.5614	1.4832	2.4947	3.7746		3.8090	2.1050	2.7129	2.6854	4.0637	1.0298	1.0314
H8	1.9635	0.9995	2.4142	3.2899	4.4641	4.7738	3.8090		3.6016	4.6264	5.3640	4.2787	3.5833	3.9539
H9	2.1411	2.6944	3.1098	1.1018	2.1585	2.6974	2.1050	3.6016		3.0627	2.4671	3.0748	2.3953	2.9844
H10	2.7673	4.0023	2.8133	2.1591	1.1107	2.1375	2.7129	4.6264	3.0627		1.7834	2.3413	3.6898	2.5541
H11	3.4492	4.5367	3.8753	2.1492	1.0976	2.0724	2.6854	5.3640	2.4671	1.7834		2.8804	3.6080	3.0687
H12	2.5842	3.9050	2.0684	2.7096	1.9794	0.9955	4.0637	4.2787	3.0748	2.3413	2.8804		4.7790	4.2793
H13	2.8252	2.6514	3.9910	2.0998	3.4046	4.5564	1.0298	3.5833	2.3953	3.6898	3.6080	4.7790		1.6781
H14	2.7795	3.1678	3.5884	2.1002	2.7700	4.1176	1.0314	3.9539	2.9844	2.5541	3.0687	4.2793	1.6781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	110.317	C1	C4	C5	108.510
C1	C4	N7	114.012	C1	C4	H9	106.917
O2	C1	O3	123.712	O2	C1	C4	110.697
O3	C1	C4	125.567	C4	C5	O6	112.028
C4	C5	H10	107.663	C4	C5	H11	107.645
C4	N7	H13	112.084	C4	N7	H14	112.016
C5	C4	N7	110.928	C5	C4	H9	108.119
C5	O6	H12	107.099	O6	C5	H10	113.013
O6	C5	H11	108.553	N7	C4	H9	108.129
H10	C5	H11	107.723	H13	N7	H14	108.996

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: BLYP/3-21G

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	0.580
2	O	-0.495
3	O	-0.452
4	C	-0.193
5	C	-0.105
6	O	-0.522
7	N	-0.596
8	H	0.347
9	H	0.242
10	H	0.147
11	H	0.211
12	H	0.320
13	H	0.263
14	H	0.253

	x	y	z	Total
	3.945	-0.117	0.699	4.008
CHELPG
AIM
ESP

	x	y	z
x	8.015	0.143	0.188
y	0.143	7.272	0.058
z	0.188	0.058	4.902

<r²>	221.335
(<r²>)^1/2	14.877

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)