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	hartrees
Energy at 0K	-322.387835
Energy at 298.15K	-322.397603
HF Energy	-321.764960
Nuclear repulsion energy	241.735979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3480	7.94
2	A	3490	3369	2.10
3	A	3131	3022	14.34
4	A	3115	3007	26.32
5	A	3045	2940	323.05
6	A	3040	2934	63.69
7	A	3030	2925	427.36
8	A	1711	1652	29.67
9	A	1685	1626	298.38
10	A	1539	1486	5.65
11	A	1504	1452	19.66
12	A	1458	1407	201.61
13	A	1436	1386	35.82
14	A	1391	1343	6.04
15	A	1333	1287	5.21
16	A	1292	1247	7.23
17	A	1203	1161	111.82
18	A	1156	1116	45.55
19	A	1082	1044	25.85
20	A	1060	1023	145.48
21	A	1008	973	45.63
22	A	951	918	8.61
23	A	919	887	64.60
24	A	856	827	72.31
25	A	779	752	10.46
26	A	660	637	7.75
27	A	544	525	2.95
28	A	477	461	7.89
29	A	406	392	13.30
30	A	339	327	4.22
31	A	293	283	7.58
32	A	201	194	8.02
33	A	85	82	0.15

Atom	x (Å)	y (Å)	z (Å)
N1	1.946	0.570	0.128
C2	1.362	-0.737	-0.380
C3	-0.001	-1.026	0.328
C4	-1.099	0.036	0.034
O5	-0.634	1.353	-0.027
O6	-2.312	-0.246	-0.121
H7	2.654	0.959	-0.504
H8	2.337	0.481	1.073
H9	2.050	-1.590	-0.221
H10	1.202	-0.620	-1.465
H11	-0.394	-2.005	0.007
H12	0.154	-1.066	1.424
H13	0.376	1.371	0.085

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.5190	2.5250	3.0934	2.7011	4.3426	1.0252	1.0263	2.1897	2.1229	3.4811	2.7511	1.7627
C2	1.5190		1.5621	2.6127	2.9118	3.7154	2.1356	2.1318	1.1070	1.1037	2.1994	2.1959	2.3730
C3	2.5250	1.5621		1.5560	2.4874	2.4803	3.4169	2.8793	2.1967	2.1970	1.1029	1.1081	2.4384
C4	3.0934	2.6127	1.5560		1.3983	1.2545	3.9021	3.6177	3.5535	2.8235	2.1596	2.1725	1.9909
O5	2.7011	2.9118	2.4874	1.3983		2.3196	3.3457	3.2863	3.9879	3.0546	3.3668	2.9294	1.0173
O6	4.3426	3.7154	2.4803	1.2545	2.3196		5.1240	4.8547	4.5656	3.7806	2.6058	3.0236	3.1441
H7	1.0252	2.1356	3.4169	3.9021	3.3457	5.1240		1.6774	2.6338	2.3501	4.2813	3.7505	2.3879
H8	1.0263	2.1318	2.8793	3.6177	3.2863	4.8547	1.6774		2.4581	2.9902	3.8436	2.6988	2.3687
H9	2.1897	1.1070	2.1967	3.5535	3.9879	4.5656	2.6338	2.4581		1.7915	2.4895	2.5647	3.4145
H10	2.1229	1.1037	2.1970	2.8235	3.0546	3.7806	2.3501	2.9902	1.7915		2.5752	3.1062	2.6546
H11	3.4811	2.1994	1.1029	2.1596	3.3668	2.6058	4.2813	3.8436	2.4895	2.5752		1.7865	3.4635
H12	2.7511	2.1959	1.1081	2.1725	2.9294	3.0236	3.7505	2.6988	2.5647	3.1062	1.7865		2.7896
H13	1.7627	2.3730	2.4384	1.9909	1.0173	3.1441	2.3879	2.3687	3.4145	2.6546	3.4635	2.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.065	N1	C2	H9	112.036
N1	C2	H10	107.009	C2	N1	H7	112.708
C2	N1	H8	112.313	C2	C3	C4	113.840
C2	C3	H11	110.048	C2	C3	H12	109.469
C3	C2	H9	109.596	C3	C2	H10	109.810
C3	C4	O5	114.592	C3	C4	O6	123.543
C4	C3	H11	107.400	C4	C3	H12	108.084
C4	O5	H13	110.010	O5	C4	O6	121.858
H7	N1	H8	109.695	H9	C2	H10	108.263
H11	C3	H12	107.806

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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