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	hartrees
Energy at 0K	-396.583179
Energy at 298.15K	-396.593232
HF Energy	-396.583179
Nuclear repulsion energy	325.632817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3577	3415	3.20
2	A	3542	3382	27.45
3	A	3493	3336	83.09
4	A	3476	3319	1.38
5	A	3174	3031	19.49
6	A	3107	2967	5.73
7	A	3004	2868	65.30
8	A	1759	1680	162.74
9	A	1733	1655	23.27
10	A	1571	1500	0.86
11	A	1472	1406	73.91
12	A	1411	1348	11.93
13	A	1399	1336	32.65
14	A	1391	1328	32.01
15	A	1348	1287	10.70
16	A	1256	1199	16.59
17	A	1206	1152	3.61
18	A	1171	1118	19.22
19	A	1136	1085	211.10
20	A	1061	1014	72.25
21	A	1040	993	66.48
22	A	981	937	8.34
23	A	811	774	29.78
24	A	735	702	64.10
25	A	723	690	264.48
26	A	663	633	81.30
27	A	652	623	256.15
28	A	566	541	2.82
29	A	537	513	57.02
30	A	409	391	10.16
31	A	306	292	5.94
32	A	292	279	7.83
33	A	269	257	4.19
34	A	222	212	50.32
35	A	169	161	2.49
36	A	55	53	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.703	-0.584	-0.000
O2	2.021	-0.474	-0.322
O3	0.212	-1.577	0.521
C4	-0.040	0.695	-0.327
C5	-1.460	0.544	0.196
O6	-2.098	-0.599	-0.376
N7	0.593	1.900	0.214
H8	2.513	-1.300	-0.096
H9	-0.077	0.779	-1.416
H10	-1.411	0.504	1.294
H11	-2.012	1.439	-0.085
H12	-1.656	-1.401	-0.013
H13	1.500	2.084	-0.213
H14	0.689	1.863	1.231

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3609	1.2236	1.5154	2.4476	2.8263	2.4957	1.9485	2.1149	2.7078	3.3878	2.4966	2.7928	2.7400
O2	1.3609		2.2803	2.3692	3.6630	4.1210	2.8213	0.9879	2.6770	3.9178	4.4702	3.8046	2.6120	3.1057
O3	1.2236	2.2803		2.4377	2.7199	2.6635	3.5103	2.3987	3.0633	2.7499	3.7959	1.9508	3.9493	3.5449
C4	1.5154	2.3692	2.4377		1.5201	2.4313	1.4642	3.2484	1.0933	2.1319	2.1219	2.6648	2.0772	2.0792
C5	2.4476	3.6630	2.7199	1.5201		1.4286	2.4592	4.3896	2.1366	1.1004	1.0886	1.9658	3.3613	2.7257
O6	2.8263	4.1210	2.6635	2.4313	1.4286		3.7187	4.6725	2.6582	2.1156	2.0604	0.9843	4.4912	4.0512
N7	2.4957	2.8213	3.5103	1.4642	2.4592	3.7187		3.7444	2.0888	2.6702	2.6622	3.9997	1.0202	1.0216
H8	1.9485	0.9879	2.3987	3.2484	4.3896	4.6725	3.7444		3.5738	4.5375	5.2899	4.1715	3.5337	3.8848
H9	2.1149	2.6770	3.0633	1.0933	2.1366	2.6582	2.0888	3.5738		3.0338	2.4403	3.0351	2.3746	2.9615
H10	2.7078	3.9178	2.7499	2.1319	1.1004	2.1156	2.6702	4.5375	3.0338		1.7715	2.3228	3.6396	2.5032
H11	3.3878	4.4702	3.7959	2.1219	1.0886	2.0604	2.6622	5.2899	2.4403	1.7715		2.8627	3.5738	3.0350
H12	2.4966	3.8046	1.9508	2.6648	1.9658	0.9843	3.9997	4.1715	3.0351	2.3228	2.8627		4.7056	4.2073
H13	2.7928	2.6120	3.9493	2.0772	3.3613	4.4912	1.0202	3.5337	2.3746	3.6396	3.5738	4.7056		1.6704
H14	2.7400	3.1057	3.5449	2.0792	2.7257	4.0512	1.0216	3.8848	2.9615	2.5032	3.0350	4.2073	1.6704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	111.117	C1	C4	C5	107.476
C1	C4	N7	113.763	C1	C4	H9	107.216
O2	C1	O3	123.755	O2	C1	C4	110.802
O3	C1	C4	125.406	C4	C5	O6	111.049
C4	C5	H10	107.816	C4	C5	H11	107.712
C4	N7	H13	112.222	C4	N7	H14	112.312
C5	C4	N7	110.975	C5	C4	H9	108.585
C5	O6	H12	107.692	O6	C5	H10	112.908
O6	C5	H11	109.135	N7	C4	H9	108.653
H10	C5	H11	108.048	H13	N7	H14	109.794

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B1B95/3-21G*

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	0.671
2	O	-0.572
3	O	-0.504
4	C	-0.254
5	C	-0.133
6	O	-0.587
7	N	-0.674
8	H	0.385
9	H	0.290
10	H	0.182
11	H	0.251
12	H	0.362
13	H	0.299
14	H	0.286

	x	y	z	Total
	4.034	0.002	0.808	4.114
CHELPG
AIM
ESP

	x	y	z
x	7.156	0.245	0.127
y	0.245	6.689	0.041
z	0.127	0.041	4.685

<r²>	214.415
(<r²>)^1/2	14.643

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)