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	hartrees
Energy at 0K	-322.999823
Energy at 298.15K	-323.009777
HF Energy	-321.981165
Nuclear repulsion energy	247.900052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3445	10.40
2	A	3537	3353	1.35
3	A	3297	3125	776.35
4	A	3183	3018	5.51
5	A	3151	2987	18.31
6	A	3090	2929	5.73
7	A	3083	2922	49.07
8	A	1823	1728	340.98
9	A	1655	1569	34.58
10	A	1535	1455	4.60
11	A	1505	1426	227.08
12	A	1481	1404	14.10
13	A	1448	1372	7.97
14	A	1390	1318	6.89
15	A	1335	1265	5.02
16	A	1311	1243	15.35
17	A	1257	1192	92.94
18	A	1165	1104	10.68
19	A	1102	1045	5.61
20	A	1040	986	12.08
21	A	1014	961	101.63
22	A	976	925	10.85
23	A	936	888	25.58
24	A	887	841	54.41
25	A	828	785	12.15
26	A	705	668	7.69
27	A	584	554	2.76
28	A	496	470	9.56
29	A	419	397	14.59
30	A	343	325	5.84
31	A	286	271	7.62
32	A	213	202	6.84
33	A	91	86	0.42

Atom	x (Å)	y (Å)	z (Å)
N1	1.849	0.567	0.140
C2	1.321	-0.703	-0.377
C3	-0.003	-1.012	0.308
C4	-1.067	0.043	0.039
O5	-0.586	1.293	-0.038
O6	-2.235	-0.215	-0.109
H7	2.604	0.912	-0.441
H8	2.219	0.445	1.076
H9	2.002	-1.551	-0.254
H10	1.149	-0.570	-1.446
H11	-0.397	-1.976	-0.006
H12	0.155	-1.055	1.390
H13	0.388	1.239	0.064

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4698	2.4396	2.9647	2.5471	4.1663	1.0128	1.0139	2.1597	2.0734	3.3967	2.6577	1.6100
C2	1.4698		1.5217	2.5359	2.7810	3.5994	2.0639	2.0581	1.0942	1.0909	2.1701	2.1458	2.1993
C3	2.4396	1.5217		1.5226	2.4025	2.4068	3.3252	2.7652	2.1503	2.1440	1.0882	1.0948	2.2976
C4	2.9647	2.5359	1.5226		1.3414	1.2056	3.8027	3.4687	3.4704	2.7367	2.1282	2.1273	1.8836
O5	2.5471	2.7810	2.4025	1.3414		2.2362	3.2375	3.1345	3.8508	2.9087	3.2749	2.8461	0.9808
O6	4.1663	3.5994	2.4068	1.2056	2.2362		4.9800	4.6557	4.4450	3.6560	2.5477	2.9437	3.0046
H7	1.0128	2.0639	3.3252	3.8027	3.2375	4.9800		1.6336	2.5422	2.3074	4.1879	3.6355	2.2962
H8	1.0139	2.0581	2.7652	3.4687	3.1345	4.6557	1.6336		2.4081	2.9216	3.7249	2.5698	2.2371
H9	2.1597	1.0942	2.1503	3.4704	3.8508	4.4450	2.5422	2.4081		1.7637	2.4490	2.5217	3.2385
H10	2.0734	1.0909	2.1440	2.7367	2.9087	3.6560	2.3074	2.9216	1.7637		2.5379	3.0440	2.4764
H11	3.3967	2.1701	1.0882	2.1282	3.2749	2.5477	4.1879	3.7249	2.4490	2.5379		1.7618	3.3106
H12	2.6577	2.1458	1.0948	2.1273	2.8461	2.9437	3.6355	2.5698	2.5217	3.0440	1.7618		2.6594
H13	1.6100	2.1993	2.2976	1.8836	0.9808	3.0046	2.2962	2.2371	3.2385	2.4764	3.3106	2.6594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.266	N1	C2	H9	113.963
N1	C2	H10	107.199	C2	N1	H7	111.136
C2	N1	H8	110.568	C2	C3	C4	112.818
C2	C3	H11	111.431	C2	C3	H12	109.106
C3	C2	H9	109.487	C3	C2	H10	109.182
C3	C4	O5	113.893	C3	C4	O6	123.392
C4	C3	H11	108.052	C4	C3	H12	107.607
C4	O5	H13	107.397	O5	C4	O6	122.709
H7	N1	H8	107.419	H9	C2	H10	107.626
H11	C3	H12	107.627

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

using model chemistry: MP2/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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All results from a given calculation for NH2CH2CH2COOH (β–alanine)

using model chemistry: MP2/TZVP

States and conformations

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