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	hartrees
Energy at 0K	-398.895968
Energy at 298.15K	-398.906082
HF Energy	-398.895968
Nuclear repulsion energy	327.476409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3827	3669	51.70
2	A	3781	3624	52.25
3	A	3626	3476	2.13
4	A	3541	3394	0.55
5	A	3151	3020	23.64
6	A	3078	2950	15.95
7	A	3011	2886	61.07
8	A	1838	1761	280.24
9	A	1724	1652	42.87
10	A	1516	1453	3.09
11	A	1454	1394	44.37
12	A	1415	1357	2.28
13	A	1408	1350	56.40
14	A	1395	1337	29.06
15	A	1335	1280	8.96
16	A	1257	1205	19.72
17	A	1214	1163	66.63
18	A	1194	1144	175.88
19	A	1161	1113	20.97
20	A	1126	1079	117.98
21	A	1046	1003	35.50
22	A	1010	968	2.05
23	A	908	870	197.61
24	A	828	793	28.40
25	A	757	726	39.26
26	A	658	631	104.88
27	A	582	558	5.63
28	A	566	542	238.61
29	A	524	503	16.86
30	A	441	423	8.52
31	A	314	301	16.02
32	A	298	286	12.29
33	A	260	249	22.95
34	A	230	220	2.78
35	A	170	163	2.28
36	A	34	33	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.761	-0.551	-0.011
O2	2.044	-0.360	-0.343
O3	0.371	-1.553	0.529
C4	-0.082	0.676	-0.314
C5	-1.499	0.458	0.194
O6	-2.099	-0.673	-0.374
N7	0.465	1.907	0.223
H8	2.531	-1.156	-0.101
H9	-0.126	0.767	-1.402
H10	-1.482	0.399	1.290
H11	-2.090	1.327	-0.086
H12	-1.653	-1.440	-0.008
H13	1.364	2.110	-0.188
H14	0.594	1.835	1.223

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3384	1.2040	1.5186	2.4827	2.8853	2.4868	1.8727	2.1115	2.7609	3.4147	2.5725	2.7342	2.6916
O2	1.3384		2.2321	2.3645	3.6745	4.1542	2.8203	0.9642	2.6643	3.9583	4.4722	3.8654	2.5668	3.0616
O3	1.2040	2.2321		2.4260	2.7663	2.7734	3.4754	2.2848	3.0599	2.7966	3.8383	2.0973	3.8631	3.4664
C4	1.5186	2.3645	2.4260		1.5206	2.4268	1.4506	3.1980	1.0929	2.1466	2.1237	2.6527	2.0407	2.0411
C5	2.4827	3.6745	2.7663	1.5206		1.3997	2.4405	4.3505	2.1276	1.0977	1.0880	1.9144	3.3273	2.7091
O6	2.8853	4.1542	2.7734	2.4268	1.3997		3.6855	4.6628	2.6502	2.0723	2.0200	0.9597	4.4463	4.0117
N7	2.4868	2.8203	3.4754	1.4506	2.4405	3.6855		3.7093	2.0715	2.6835	2.6381	3.9674	1.0096	1.0110
H8	1.8727	0.9642	2.2848	3.1980	4.3505	4.6628	3.7093		3.5283	4.5225	5.2460	4.1944	3.4698	3.8019
H9	2.1115	2.6643	3.0599	1.0929	2.1276	2.6502	2.0715	3.5283		3.0365	2.4303	3.0242	2.3448	2.9248
H10	2.7609	3.9583	2.7966	2.1466	1.0977	2.0723	2.6835	4.5225	3.0365		1.7672	2.2569	3.6347	2.5257
H11	3.4147	4.4722	3.8383	2.1237	1.0880	2.0200	2.6381	5.2460	2.4303	1.7672		2.8020	3.5435	3.0298
H12	2.5725	3.8654	2.0973	2.6527	1.9144	0.9597	3.9674	4.1944	3.0242	2.2569	2.8020		4.6623	4.1587
H13	2.7342	2.5668	3.8631	2.0407	3.3273	4.4463	1.0096	3.4698	2.3448	3.6347	3.5435	4.6623		1.6309
H14	2.6916	3.0616	3.4664	2.0411	2.7091	4.0117	1.0110	3.8019	2.9248	2.5257	3.0298	4.1587	1.6309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.733	C1	C4	C5	109.553
C1	C4	N7	113.740	C1	C4	H9	106.769
O2	C1	O3	122.702	O2	C1	C4	111.553
O3	C1	C4	125.617	C4	C5	O6	112.339
C4	C5	H10	109.075	C4	C5	H11	107.852
C4	N7	H13	110.824	C4	N7	H14	110.763
C5	C4	N7	110.430	C5	C4	H9	107.878
C5	O6	H12	106.978	O6	C5	H10	111.575
O6	C5	H11	107.927	N7	C4	H9	108.240
H10	C5	H11	107.902	H13	N7	H14	107.632

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B1B95/6-311G*

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	0.456
2	O	-0.514
3	O	-0.361
4	C	-0.248
5	C	-0.214
6	O	-0.560
7	N	-0.733
8	H	0.409
9	H	0.264
10	H	0.192
11	H	0.240
12	H	0.406
13	H	0.340
14	H	0.322

	x	y	z	Total
	3.417	0.196	0.796	3.514
CHELPG
AIM
ESP

	x	y	z
x	7.900	0.145	-0.200
y	0.145	7.710	-0.152
z	-0.200	-0.152	5.837

<r²>	213.824
(<r²>)^1/2	14.623

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)