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	hartrees
Energy at 0K	-399.078865
Energy at 298.15K	-399.088878
HF Energy	-399.078865
Nuclear repulsion energy	325.095447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3775	3649	70.32
2	A	3749	3625	73.53
3	A	3577	3459	3.29
4	A	3496	3379	0.81
5	A	3107	3004	22.29
6	A	3033	2933	15.94
7	A	2968	2870	59.19
8	A	1793	1733	264.07
9	A	1669	1614	33.41
10	A	1508	1458	2.56
11	A	1442	1394	46.97
12	A	1396	1350	3.75
13	A	1389	1343	13.48
14	A	1369	1324	42.67
15	A	1323	1279	7.72
16	A	1244	1202	11.11
17	A	1193	1154	15.07
18	A	1170	1131	215.13
19	A	1131	1093	45.74
20	A	1085	1049	108.31
21	A	1028	994	31.88
22	A	992	959	1.98
23	A	873	844	175.77
24	A	813	786	33.05
25	A	738	714	29.11
26	A	638	616	94.74
27	A	573	554	20.73
28	A	559	540	183.17
29	A	521	504	18.01
30	A	434	419	7.19
31	A	308	298	5.67
32	A	293	283	7.77
33	A	256	247	30.70
34	A	220	212	8.14
35	A	164	159	2.62
36	A	31	30	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	-0.544	0.003
O2	2.067	-0.339	-0.364
O3	0.420	-1.558	0.548
C4	-0.092	0.673	-0.308
C5	-1.524	0.437	0.191
O6	-2.122	-0.703	-0.383
N7	0.431	1.930	0.224
H8	2.570	-1.132	-0.129
H9	-0.131	0.756	-1.399
H10	-1.513	0.383	1.290
H11	-2.120	1.305	-0.091
H12	-1.666	-1.470	-0.020
H13	1.329	2.160	-0.184
H14	0.552	1.881	1.231

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3468	1.2086	1.5330	2.5178	2.9393	2.5093	1.8812	2.1206	2.7942	3.4471	2.6230	2.7640	2.7281
O2	1.3468		2.2428	2.3851	3.7155	4.2052	2.8583	0.9678	2.6650	4.0091	4.5069	3.9164	2.6119	3.1247
O3	1.2086	2.2428		2.4435	2.8080	2.8388	3.5029	2.2934	3.0735	2.8375	3.8805	2.1642	3.8969	3.5083
C4	1.5330	2.3851	2.4435		1.5345	2.4537	1.4622	3.2208	1.0951	2.1582	2.1356	2.6747	2.0609	2.0596
C5	2.5178	3.7155	2.8080	1.5345		1.4101	2.4601	4.3953	2.1380	1.1001	1.0906	1.9241	3.3539	2.7340
O6	2.9393	4.2052	2.8388	2.4537	1.4101		3.7180	4.7181	2.6693	2.0852	2.0296	0.9629	4.4889	4.0539
N7	2.5093	2.8583	3.5029	1.4622	2.4601	3.7180		3.7514	2.0815	2.7040	2.6459	4.0027	1.0129	1.0147
H8	1.8812	0.9678	2.2934	3.2208	4.3953	4.7181	3.7514		3.5313	4.5797	5.2854	4.2509	3.5185	3.8722
H9	2.1206	2.6650	3.0735	1.0951	2.1380	2.6693	2.0815	3.5313		3.0466	2.4435	3.0353	2.3628	2.9412
H10	2.7942	4.0091	2.8375	2.1582	1.1001	2.0852	2.7040	4.5797	3.0466		1.7686	2.2739	3.6622	2.5525
H11	3.4471	4.5069	3.8805	2.1356	1.0906	2.0296	2.6459	5.2854	2.4435	1.7686		2.8130	3.5550	3.0367
H12	2.6230	3.9164	2.1642	2.6747	1.9241	0.9629	4.0027	4.2509	3.0353	2.2739	2.8130		4.7095	4.2090
H13	2.7640	2.6119	3.8969	2.0609	3.3539	4.4889	1.0129	3.5185	2.3628	3.6622	3.5550	4.7095		1.6379
H14	2.7281	3.1247	3.5083	2.0596	2.7340	4.0539	1.0147	3.8722	2.9412	2.5525	3.0367	4.2090	1.6379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.605	C1	C4	C5	110.327
C1	C4	N7	113.785	C1	C4	H9	106.390
O2	C1	O3	122.637	O2	C1	C4	111.666
O3	C1	C4	125.653	C4	C5	O6	112.809
C4	C5	H10	108.885	C4	C5	H11	107.685
C4	N7	H13	111.453	C4	N7	H14	111.227
C5	C4	N7	110.335	C5	C4	H9	107.616
C5	O6	H12	106.838	O6	C5	H10	111.749
O6	C5	H11	107.826	N7	C4	H9	108.108
H10	C5	H11	107.674	H13	N7	H14	107.768

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3LYP/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	0.377
2	O	-0.326
3	O	-0.355
4	C	-0.148
5	C	0.030
6	O	-0.396
7	N	-0.432
8	H	0.256
9	H	0.155
10	H	0.085
11	H	0.122
12	H	0.242
13	H	0.204
14	H	0.188

	x	y	z	Total
	3.307	0.434	0.691	3.406
CHELPG
AIM
ESP

	x	y	z
x	8.280	0.139	-0.183
y	0.139	7.980	-0.118
z	-0.183	-0.118	5.988

<r²>	217.186
(<r²>)^1/2	14.737

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)