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	hartrees
Energy at 0K	-323.191882
Energy at 298.15K	-323.201737
HF Energy	-322.004607
Nuclear repulsion energy	248.176018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3633	3457	13.79
2	A	3537	3365	2.62
3	A	3288	3128	766.92
4	A	3173	3019	4.04
5	A	3140	2987	14.59
6	A	3081	2932	4.21
7	A	3074	2925	44.89
8	A	1824	1735	353.25
9	A	1650	1570	28.46
10	A	1527	1453	7.35
11	A	1492	1419	224.89
12	A	1469	1398	8.68
13	A	1422	1353	11.00
14	A	1377	1310	9.14
15	A	1321	1257	6.52
16	A	1297	1234	16.55
17	A	1258	1197	75.82
18	A	1153	1097	8.27
19	A	1101	1047	6.29
20	A	1029	979	7.33
21	A	996	948	82.61
22	A	967	920	17.05
23	A	923	879	18.19
24	A	873	831	52.86
25	A	821	781	18.29
26	A	699	665	7.45
27	A	581	553	2.26
28	A	490	466	8.70
29	A	405	385	12.69
30	A	325	309	7.45
31	A	283	269	9.32
32	A	205	195	5.16
33	A	87	82	0.47

Atom	x (Å)	y (Å)	z (Å)
N1	1.809	0.604	0.021
C2	1.336	-0.746	-0.320
C3	0.004	-0.999	0.368
C4	-1.049	0.037	0.026
O5	-0.603	1.303	0.021
O6	-2.203	-0.241	-0.198
H7	2.595	0.866	-0.560
H8	2.128	0.636	0.981
H9	2.037	-1.545	-0.073
H10	1.195	-0.758	-1.401
H11	-0.387	-1.980	0.111
H12	0.132	-0.973	1.453
H13	0.341	1.273	0.310

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4707	2.4389	2.9137	2.5112	4.1057	1.0118	1.0123	2.1638	2.0624	3.3923	2.7110	1.6384
C2	1.4707		1.5210	2.5343	2.8416	3.5770	2.0592	2.0570	1.0918	1.0894	2.1628	2.1556	2.3370
C3	2.4389	1.5210		1.5161	2.4052	2.4008	3.3244	2.7498	2.1515	2.1463	1.0871	1.0927	2.2967
C4	2.9137	2.5343	1.5161		1.3419	1.2078	3.7826	3.3715	3.4699	2.7757	2.1250	2.1099	1.8814
O5	2.5112	2.8416	2.4052	1.3419		2.2339	3.2794	2.9712	3.8849	3.0825	3.2913	2.7874	0.9881
O6	4.1057	3.5770	2.4008	1.2078	2.2339		4.9370	4.5738	4.4380	3.6416	2.5335	2.9518	3.0035
H7	1.0118	2.0592	3.3244	3.7826	3.2794	4.9370		1.6265	2.5226	2.3029	4.1762	3.6741	2.4497
H8	1.0123	2.0570	2.7498	3.3715	2.9712	4.5738	1.6265		2.4245	2.9132	3.7317	2.6070	2.0124
H9	2.1638	1.0918	2.1515	3.4699	3.8849	4.4380	2.5226	2.4245		1.7582	2.4695	2.5074	3.3112
H10	2.0624	1.0894	2.1463	2.7757	3.0825	3.6416	2.3029	2.9132	1.7582		2.5064	3.0529	2.7891
H11	3.3923	2.1628	1.0871	2.1250	3.2913	2.5335	4.1762	3.7317	2.4695	2.5064		1.7561	3.3390
H12	2.7110	2.1556	1.0927	2.1099	2.7874	2.9518	3.6741	2.6070	2.5074	3.0529	1.7561		2.5281
H13	1.6384	2.3370	2.2967	1.8814	0.9881	3.0035	2.4497	2.0124	3.3112	2.7891	3.3390	2.5281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.206	N1	C2	H9	114.407
N1	C2	H10	106.379	C2	N1	H7	110.730
C2	N1	H8	110.513	C2	C3	C4	113.119
C2	C3	H11	110.955	C2	C3	H12	110.048
C3	C2	H9	109.777	C3	C2	H10	109.500
C3	C4	O5	114.482	C3	C4	O6	123.225
C4	C3	H11	108.305	C4	C3	H12	106.831
C4	O5	H13	106.716	O5	C4	O6	122.276
H7	N1	H8	106.941	H9	C2	H10	107.431
H11	C3	H12	107.338

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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