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	hartrees
Energy at 0K	-398.792143
Energy at 298.15K	-398.802254
HF Energy	-398.792143
Nuclear repulsion energy	326.996560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3791	3620	78.63
2	A	3741	3572	72.41
3	A	3616	3453	3.15
4	A	3525	3366	0.87
5	A	3159	3017	22.17
6	A	3084	2944	12.29
7	A	3010	2874	62.57
8	A	1852	1769	248.65
9	A	1707	1630	37.12
10	A	1536	1467	1.68
11	A	1464	1397	42.83
12	A	1414	1350	4.06
13	A	1410	1346	95.07
14	A	1398	1335	14.24
15	A	1339	1278	12.86
16	A	1252	1196	10.59
17	A	1221	1166	44.28
18	A	1204	1149	161.52
19	A	1171	1118	39.17
20	A	1136	1085	110.30
21	A	1045	997	42.76
22	A	1009	963	0.66
23	A	908	867	192.94
24	A	822	785	29.54
25	A	751	717	43.89
26	A	660	630	90.83
27	A	587	560	196.55
28	A	574	548	23.56
29	A	534	510	28.42
30	A	426	407	8.97
31	A	310	296	6.00
32	A	301	287	14.25
33	A	255	244	9.08
34	A	244	233	27.89
35	A	170	162	1.36
36	A	31	29	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.761	-0.551	-0.010
O2	2.047	-0.357	-0.340
O3	0.365	-1.562	0.524
C4	-0.082	0.678	-0.315
C5	-1.501	0.459	0.194
O6	-2.099	-0.671	-0.374
N7	0.466	1.908	0.223
H8	2.527	-1.164	-0.096
H9	-0.124	0.771	-1.405
H10	-1.481	0.404	1.293
H11	-2.094	1.330	-0.085
H12	-1.634	-1.432	-0.003
H13	1.371	2.106	-0.187
H14	0.596	1.831	1.226

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3414	1.2096	1.5214	2.4864	2.8862	2.4882	1.8707	2.1161	2.7643	3.4208	2.5522	2.7322	2.6893
O2	1.3414		2.2418	2.3675	3.6800	4.1584	2.8193	0.9696	2.6687	3.9618	4.4794	3.8496	2.5592	3.0573
O3	1.2096	2.2418		2.4327	2.7705	2.7698	3.4843	2.2840	3.0663	2.8044	3.8450	2.0717	3.8690	3.4724
C4	1.5214	2.3675	2.4327		1.5234	2.4274	1.4509	3.2009	1.0947	2.1488	2.1280	2.6373	2.0417	2.0409
C5	2.4864	3.6800	2.7705	1.5234		1.3998	2.4435	4.3525	2.1334	1.0998	1.0903	1.9060	3.3325	2.7101
O6	2.8862	4.1584	2.7698	2.4274	1.3998		3.6870	4.6607	2.6545	2.0774	2.0225	0.9653	4.4489	4.0110
N7	2.4882	2.8193	3.4843	1.4509	2.4435	3.6870		3.7128	2.0717	2.6832	2.6433	3.9520	1.0127	1.0139
H8	1.8707	0.9696	2.2840	3.2009	4.3525	4.6607	3.7128		3.5335	4.5227	5.2515	4.1708	3.4694	3.8007
H9	2.1161	2.6687	3.0663	1.0947	2.1334	2.6545	2.0717	3.5335		3.0420	2.4364	3.0164	2.3454	2.9263
H10	2.7643	3.9618	2.8044	2.1488	1.0998	2.0774	2.6832	4.5227	3.0420		1.7698	2.2523	3.6361	2.5214
H11	3.4208	4.4794	3.8450	2.1280	1.0903	2.0225	2.6433	5.2515	2.4364	1.7698		2.8013	3.5526	3.0348
H12	2.5522	3.8496	2.0717	2.6373	1.9060	0.9653	3.9520	4.1708	3.0164	2.2523	2.8013		4.6455	4.1391
H13	2.7322	2.5592	3.8690	2.0417	3.3325	4.4489	1.0127	3.4694	2.3454	3.6361	3.5526	4.6455		1.6344
H14	2.6893	3.0573	3.4724	2.0409	2.7101	4.0110	1.0139	3.8007	2.9263	2.5214	3.0348	4.1391	1.6344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.998	C1	C4	C5	109.498
C1	C4	N7	113.659	C1	C4	H9	106.843
O2	C1	O3	122.912	O2	C1	C4	111.431
O3	C1	C4	125.553	C4	C5	O6	112.213
C4	C5	H10	108.934	C4	C5	H11	107.859
C4	N7	H13	110.685	C4	N7	H14	110.543
C5	C4	N7	110.461	C5	C4	H9	108.029
C5	O6	H12	105.930	O6	C5	H10	111.866
O6	C5	H11	107.974	N7	C4	H9	108.134
H10	C5	H11	107.819	H13	N7	H14	107.506

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B1B95/6-31G**

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	0.591
2	O	-0.581
3	O	-0.484
4	C	-0.148
5	C	-0.059
6	O	-0.640
7	N	-0.724
8	H	0.429
9	H	0.216
10	H	0.135
11	H	0.188
12	H	0.429
13	H	0.332
14	H	0.316

	x	y	z	Total
	3.536	0.197	0.764	3.623
CHELPG
AIM
ESP

	x	y	z
x	7.653	0.215	-0.023
y	0.215	7.389	-0.058
z	-0.023	-0.058	5.407

<r²>	214.397
(<r²>)^1/2	14.642

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)