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	hartrees
Energy at 0K	-399.010166
Energy at 298.15K	-399.019884
HF Energy	-399.010166
Nuclear repulsion energy	321.645845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3625	3616	35.66
2	A	3576	3567	42.63
3	A	3471	3462	2.40
4	A	3385	3376	1.19
5	A	3039	3031	18.07
6	A	2989	2981	12.87
7	A	2922	2915	45.91
8	A	1701	1697	252.86
9	A	1621	1617	30.79
10	A	1460	1457	3.99
11	A	1384	1381	31.94
12	A	1361	1357	3.62
13	A	1348	1345	8.08
14	A	1327	1323	17.59
15	A	1266	1263	7.12
16	A	1210	1207	18.31
17	A	1146	1143	6.87
18	A	1088	1085	149.88
19	A	1056	1053	138.67
20	A	1005	1002	81.56
21	A	982	979	35.23
22	A	955	952	6.58
23	A	813	811	151.40
24	A	779	777	35.51
25	A	707	706	19.27
26	A	605	604	82.36
27	A	571	570	20.52
28	A	503	501	190.45
29	A	483	482	10.63
30	A	438	437	9.37
31	A	281	281	33.10
32	A	278	277	7.79
33	A	264	263	2.46
34	A	197	196	1.20
35	A	139	138	4.91
36	A	39	39	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.814	-0.539	0.011
O2	2.096	-0.322	-0.389
O3	0.465	-1.562	0.575
C4	-0.098	0.671	-0.304
C5	-1.542	0.419	0.191
O6	-2.156	-0.724	-0.396
N7	0.403	1.949	0.231
H8	2.627	-1.110	-0.160
H9	-0.137	0.756	-1.401
H10	-1.539	0.360	1.294
H11	-2.143	1.290	-0.090
H12	-1.718	-1.514	-0.036
H13	1.298	2.213	-0.178
H14	0.517	1.917	1.245

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3608	1.2193	1.5474	2.5492	3.0033	2.5314	1.9094	2.1387	2.8261	3.4779	2.7137	2.8006	2.7645
O2	1.3608		2.2644	2.4100	3.7580	4.2712	2.9005	0.9776	2.6784	4.0633	4.5450	4.0118	2.6667	3.1906
O3	1.2193	2.2644		2.4651	2.8457	2.9179	3.5287	2.3284	3.1048	2.8678	3.9215	2.2675	3.9386	3.5436
C4	1.5474	2.4100	2.4651		1.5475	2.4881	1.4736	3.2592	1.1002	2.1744	2.1471	2.7337	2.0838	2.0814
C5	2.5492	3.7580	2.8457	1.5475		1.4235	2.4755	4.4549	2.1495	1.1051	1.0954	1.9541	3.3796	2.7566
O6	3.0033	4.2712	2.9179	2.4881	1.4235		3.7534	4.8049	2.6976	2.1007	2.0374	0.9725	4.5392	4.1006
N7	2.5314	2.9005	3.5287	1.4736	2.4755	3.7534		3.8031	2.0924	2.7249	2.6490	4.0703	1.0188	1.0207
H8	1.9094	0.9776	2.3284	3.2592	4.4549	4.8049	3.8031		3.5589	4.6511	5.3406	4.3662	3.5797	3.9490
H9	2.1387	2.6784	3.1048	1.1002	2.1495	2.6976	2.0924	3.5589		3.0632	2.4543	3.0849	2.3826	2.9623
H10	2.8261	4.0633	2.8678	2.1744	1.1051	2.1007	2.7249	4.6511	3.0632		1.7744	2.3055	3.6941	2.5795
H11	3.4779	4.5450	3.9215	2.1471	1.0954	2.0374	2.6490	5.3406	2.4543	1.7744		2.8372	3.5631	3.0416
H12	2.7137	4.0118	2.2675	2.7337	1.9541	0.9725	4.0703	4.3662	3.0849	2.3055	2.8372		4.7969	4.2912
H13	2.8006	2.6667	3.9386	2.0838	3.3796	4.5392	1.0188	3.5797	2.3826	3.6941	3.5631	4.7969		1.6496
H14	2.7645	3.1906	3.5436	2.0814	2.7566	4.1006	1.0207	3.9490	2.9623	2.5795	3.0416	4.2912	1.6496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.368	C1	C4	C5	110.912
C1	C4	N7	113.819	C1	C4	H9	106.538
O2	C1	O3	122.624	O2	C1	C4	111.771
O3	C1	C4	125.585	C4	C5	O6	113.681
C4	C5	H10	108.974	C4	C5	H11	107.427
C4	N7	H13	112.161	C4	N7	H14	111.831
C5	C4	N7	110.025	C5	C4	H9	107.351
C5	O6	H12	107.799	O6	C5	H10	111.737
O6	C5	H11	107.253	N7	C4	H9	107.890
H10	C5	H11	107.485	H13	N7	H14	107.973

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: BLYP/TZVP

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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Number	Element	Mulliken
1	C	0.119
2	O	-0.255
3	O	-0.299
4	C	-0.057
5	C	-0.117
6	O	-0.359
7	N	-0.387
8	H	0.278
9	H	0.157
10	H	0.101
11	H	0.141
12	H	0.274
13	H	0.212
14	H	0.193

	x	y	z	Total
	2.832	0.703	0.626	2.985
CHELPG
AIM
ESP

	x	y	z
x	9.234	-0.095	-0.377
y	-0.095	9.219	-0.263
z	-0.377	-0.263	7.144

<r²>	220.054
(<r²>)^1/2	14.834

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)