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	hartrees
Energy at 0K	-322.345964
Energy at 298.15K	-322.355846
HF Energy	-321.706828
Nuclear repulsion energy	243.519969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3472	7.28
2	A	3514	3362	1.89
3	A	3143	3008	8.78
4	A	3123	2988	20.91
5	A	3083	2950	592.01
6	A	3061	2929	8.53
7	A	3045	2913	119.40
8	A	1741	1666	20.73
9	A	1730	1656	260.62
10	A	1582	1513	2.25
11	A	1548	1481	8.73
12	A	1472	1409	214.89
13	A	1456	1393	45.77
14	A	1407	1346	3.72
15	A	1355	1297	4.30
16	A	1315	1258	10.02
17	A	1237	1184	113.86
18	A	1181	1130	20.59
19	A	1099	1051	14.07
20	A	1040	995	62.72
21	A	1012	968	128.88
22	A	973	931	9.64
23	A	931	890	37.64
24	A	869	832	99.29
25	A	804	769	10.11
26	A	681	651	7.79
27	A	562	538	3.34
28	A	495	473	8.86
29	A	412	394	12.81
30	A	343	328	5.14
31	A	292	280	7.46
32	A	209	200	6.71
33	A	91	87	0.19

Atom	x (Å)	y (Å)	z (Å)
N1	1.939	0.559	0.125
C2	1.353	-0.726	-0.376
C3	0.005	-1.009	0.328
C4	-1.086	0.036	0.031
O5	-0.649	1.349	-0.027
O6	-2.288	-0.262	-0.120
H7	2.649	0.947	-0.494
H8	2.302	0.484	1.076
H9	2.031	-1.584	-0.236
H10	1.186	-0.608	-1.455
H11	-0.391	-1.983	0.013
H12	0.160	-1.055	1.419
H13	0.355	1.382	0.077

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4987	2.4982	3.0713	2.7104	4.3135	1.0187	1.0202	2.1755	2.1033	3.4500	2.7287	1.7852
C2	1.4987		1.5471	2.5878	2.9050	3.6803	2.1199	2.1145	1.1019	1.0984	2.1846	2.1803	2.3759
C3	2.4982	1.5471		1.5393	2.4726	2.4530	3.3902	2.8400	2.1804	2.1760	1.0973	1.1030	2.4291
C4	3.0713	2.5878	1.5393		1.3851	1.2482	3.8800	3.5736	3.5228	2.7901	2.1350	2.1608	1.9724
O5	2.7104	2.9050	2.4726	1.3851		2.3005	3.3551	3.2671	3.9788	3.0392	3.3421	2.9199	1.0105
O6	4.3135	3.6803	2.4530	1.2482	2.3005		5.0972	4.8020	4.5187	3.7386	2.5649	2.9984	3.1195
H7	1.0187	2.1199	3.3902	3.8800	3.3551	5.0972		1.6726	2.6187	2.3410	4.2525	3.7236	2.4031
H8	1.0202	2.1145	2.8400	3.5736	3.2671	4.8020	1.6726		2.4642	2.9731	3.8036	2.6603	2.3647
H9	2.1755	1.1019	2.1804	3.5228	3.9788	4.5187	2.6187	2.4642		1.7753	2.4671	2.5535	3.4208
H10	2.1033	1.0984	2.1760	2.7901	3.0392	3.7386	2.3410	2.9731	1.7753		2.5562	3.0843	2.6448
H11	3.4500	2.1846	1.0973	2.1350	3.3421	2.5649	4.2525	3.8036	2.4671	2.5562		1.7720	3.4468
H12	2.7287	2.1803	1.1030	2.1608	2.9199	2.9984	3.7236	2.6603	2.5535	3.0843	1.7720		2.7887
H13	1.7852	2.3759	2.4291	1.9724	1.0105	3.1195	2.4031	2.3647	3.4208	2.6448	3.4468	2.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.203	N1	C2	H9	112.656
N1	C2	H10	107.156	C2	N1	H7	113.344
C2	N1	H8	112.789	C2	C3	C4	113.948
C2	C3	H11	110.248	C2	C3	H12	109.574
C3	C2	H9	109.646	C3	C2	H10	109.511
C3	C4	O5	115.353	C3	C4	O6	122.946
C4	C3	H11	106.946	C4	C3	H12	108.596
C4	O5	H13	109.857	O5	C4	O6	121.682
H7	N1	H8	110.246	H9	C2	H10	107.570
H11	C3	H12	107.289

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)