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	hartrees
Energy at 0K	-398.957047
Energy at 298.15K	-398.966973
HF Energy	-398.957047
Nuclear repulsion energy	328.040193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3822	3658	65.96
2	A	3789	3626	79.72
3	A	3625	3469	5.82
4	A	3535	3384	1.93
5	A	3132	2997	19.10
6	A	3079	2947	13.16
7	A	3012	2882	47.07
8	A	1829	1750	274.13
9	A	1659	1588	33.15
10	A	1499	1435	4.63
11	A	1432	1370	31.47
12	A	1407	1347	34.00
13	A	1395	1335	52.26
14	A	1378	1319	4.43
15	A	1318	1261	11.15
16	A	1245	1192	17.48
17	A	1195	1144	10.47
18	A	1171	1121	201.32
19	A	1142	1093	20.53
20	A	1116	1069	122.05
21	A	1036	992	27.16
22	A	993	951	2.69
23	A	861	824	143.15
24	A	819	784	51.91
25	A	755	722	21.19
26	A	626	599	86.05
27	A	590	565	16.17
28	A	530	507	181.63
29	A	505	483	11.85
30	A	448	429	9.25
31	A	285	273	6.12
32	A	260	249	10.56
33	A	255	244	25.15
34	A	198	189	6.44
35	A	162	155	3.23
36	A	37	35	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.781	-0.532	0.005
O2	2.047	-0.335	-0.381
O3	0.423	-1.531	0.571
C4	-0.095	0.668	-0.308
C5	-1.506	0.421	0.197
O6	-2.099	-0.699	-0.396
N7	0.417	1.914	0.228
H8	2.547	-1.122	-0.139
H9	-0.135	0.752	-1.394
H10	-1.484	0.341	1.288
H11	-2.105	1.290	-0.061
H12	-1.636	-1.469	-0.060
H13	1.312	2.142	-0.175
H14	0.537	1.853	1.228

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3381	1.2027	1.5183	2.4856	2.9127	2.4832	1.8675	2.1091	2.7464	3.4144	2.5933	2.7325	2.6916
O2	1.3381		2.2304	2.3659	3.6785	4.1620	2.8436	0.9635	2.6402	3.9642	4.4705	3.8672	2.5921	3.1073
O3	1.2027	2.2304		2.4242	2.7705	2.8264	3.4622	2.2767	3.0643	2.7675	3.8411	2.1548	3.8522	3.4492
C4	1.5183	2.3659	2.4242		1.5192	2.4280	1.4495	3.1955	1.0906	2.1415	2.1193	2.6466	2.0419	2.0404
C5	2.4856	3.6785	2.7705	1.5192		1.3995	2.4342	4.3503	2.1263	1.0949	1.0864	1.9123	3.3226	2.6999
O6	2.9127	4.1620	2.8264	2.4280	1.3995		3.6806	4.6724	2.6385	2.0729	2.0174	0.9588	4.4449	4.0127
N7	2.4832	2.8436	3.4622	1.4495	2.4342	3.6806		3.7271	2.0703	2.6853	2.6141	3.9675	1.0078	1.0093
H8	1.8675	0.9635	2.2767	3.1955	4.3503	4.6724	3.7271		3.5049	4.5202	5.2413	4.1985	3.4904	3.8419
H9	2.1091	2.6402	3.0643	1.0906	2.1263	2.6385	2.0703	3.5049		3.0310	2.4389	2.9948	2.3480	2.9227
H10	2.7464	3.9642	2.7675	2.1415	1.0949	2.0729	2.6853	4.5202	3.0310		1.7629	2.2624	3.6335	2.5250
H11	3.4144	4.4705	3.8411	2.1193	1.0864	2.0174	2.6141	5.2413	2.4389	1.7629		2.7989	3.5237	2.9940
H12	2.5933	3.8672	2.1548	2.6466	1.9123	0.9588	3.9675	4.1985	2.9948	2.2624	2.7989		4.6632	4.1736
H13	2.7325	2.5921	3.8522	2.0419	3.3226	4.4449	1.0078	3.4904	2.3480	3.6335	3.5237	4.6632		1.6285
H14	2.6916	3.1073	3.4492	2.0404	2.6999	4.0127	1.0093	3.8419	2.9227	2.5250	2.9940	4.1736	1.6285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.348	C1	C4	C5	109.834
C1	C4	N7	113.572	C1	C4	H9	106.736
O2	C1	O3	122.675	O2	C1	C4	111.692
O3	C1	C4	125.584	C4	C5	O6	112.514
C4	C5	H10	108.934	C4	C5	H11	107.694
C4	N7	H13	111.113	C4	N7	H14	110.893
C5	C4	N7	110.140	C5	C4	H9	107.991
C5	O6	H12	106.873	O6	C5	H10	111.828
O6	C5	H11	107.831	N7	C4	H9	108.358
H10	C5	H11	107.846	H13	N7	H14	107.665

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B1B95/cc-pVTZ

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	0.274
2	O	-0.257
3	O	-0.328
4	C	-0.063
5	C	-0.048
6	O	-0.357
7	N	-0.349
8	H	0.228
9	H	0.150
10	H	0.089
11	H	0.123
12	H	0.228
13	H	0.160
14	H	0.149

	x	y	z	Total
	2.979	0.574	0.554	3.084
CHELPG
AIM
ESP

	x	y	z
x	8.573	0.017	-0.264
y	0.017	8.408	-0.184
z	-0.264	-0.184	6.611

<r²>	211.856
(<r²>)^1/2	14.555

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)