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	hartrees
Energy at 0K	-322.769192
Energy at 298.15K	-322.779105
HF Energy	-321.858608
Nuclear repulsion energy	246.900032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3623	3416	9.13
2	A	3524	3323	2.19
3	A	3277	3090	673.70
4	A	3191	3010	4.92
5	A	3164	2984	16.86
6	A	3102	2925	5.55
7	A	3087	2912	52.39
8	A	1859	1753	291.97
9	A	1713	1615	37.70
10	A	1575	1485	4.27
11	A	1528	1441	18.62
12	A	1523	1436	298.19
13	A	1456	1373	8.95
14	A	1408	1327	5.86
15	A	1355	1278	3.27
16	A	1328	1252	15.06
17	A	1284	1210	69.97
18	A	1179	1112	7.16
19	A	1119	1055	4.72
20	A	1063	1002	16.99
21	A	1015	957	74.43
22	A	976	921	56.39
23	A	941	887	28.66
24	A	897	846	53.83
25	A	832	784	12.09
26	A	703	663	9.59
27	A	581	548	3.43
28	A	500	471	9.88
29	A	411	388	15.53
30	A	340	320	8.29
31	A	292	275	7.61
32	A	210	198	4.18
33	A	90	85	0.33

Atom	x (Å)	y (Å)	z (Å)
N1	1.943	0.550	0.186
C2	1.353	-0.668	-0.400
C3	0.023	-0.979	0.282
C4	-1.091	0.037	0.025
O5	-0.700	1.323	-0.067
O6	-2.259	-0.292	-0.059
H7	2.716	0.886	-0.386
H8	2.325	0.344	1.108
H9	2.016	-1.540	-0.323
H10	1.185	-0.477	-1.464
H11	-0.357	-1.948	-0.049
H12	0.174	-1.049	1.368
H13	0.296	1.353	0.009

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4745	2.4565	3.0815	2.7654	4.2928	1.0183	1.0193	2.1522	2.0861	3.4038	2.6614	1.8409
C2	1.4745		1.5268	2.5789	2.8790	3.6477	2.0672	2.0595	1.0980	1.0943	2.1647	2.1585	2.3168
C3	2.4565	1.5268		1.5294	2.4376	2.4074	3.3433	2.7807	2.1576	2.1568	1.0924	1.0985	2.3632
C4	3.0815	2.5789	1.5294		1.3469	1.2164	3.9219	3.5971	3.5019	2.7678	2.1177	2.1414	1.9117
O5	2.7654	2.8790	2.4376	1.3469		2.2446	3.4582	3.3899	3.9545	2.9571	3.2887	2.9067	0.9993
O6	4.2928	3.6477	2.4074	1.2164	2.2446		5.1230	4.7731	4.4616	3.7243	2.5220	2.9208	3.0394
H7	1.0183	2.0672	3.3433	3.9219	3.4582	5.1230		1.6367	2.5259	2.3163	4.1940	3.6443	2.4957
H8	1.0193	2.0595	2.7807	3.5971	3.3899	4.7731	1.6367		2.3858	2.9307	3.7128	2.5756	2.5187
H9	2.1522	1.0980	2.1576	3.5019	3.9545	4.4616	2.5259	2.3858		1.7666	2.4237	2.5485	3.3818
H10	2.0861	1.0943	2.1568	2.7678	2.9571	3.7243	2.3163	2.9307	1.7666		2.5580	3.0608	2.5117
H11	3.4038	2.1647	1.0924	2.1177	3.2887	2.5220	4.1940	3.7128	2.4237	2.5580		1.7603	3.3651
H12	2.6614	2.1585	1.0985	2.1414	2.9067	2.9208	3.6443	2.5756	2.5485	3.0608	1.7603		2.7621
H13	1.8409	2.3168	2.3632	1.9117	0.9993	3.0394	2.4957	2.5187	3.3818	2.5117	3.3651	2.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.847	N1	C2	H9	112.744
N1	C2	H10	107.676	C2	N1	H7	110.712
C2	N1	H8	110.001	C2	C3	C4	115.091
C2	C3	H11	110.377	C2	C3	H12	109.529
C3	C2	H9	109.485	C3	C2	H10	109.637
C3	C4	O5	115.725	C3	C4	O6	122.089
C4	C3	H11	106.557	C4	C3	H12	108.019
C4	O5	H13	108.222	O5	C4	O6	122.162
H7	N1	H8	106.883	H9	C2	H10	107.375
H11	C3	H12	106.918

All results from a given calculation for NH₂CH₂CH₂COOH (β–alanine)

using model chemistry: MP2/6-31G*

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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All results from a given calculation for NH2CH2CH2COOH (β–alanine)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for NH₂CH₂CH₂COOH (β–alanine)