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	hartrees
Energy at 0K	-322.778412
Energy at 298.15K	-322.788323
HF Energy	-321.849450
Nuclear repulsion energy	247.028869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3630	3407	5.65
2	A	3543	3326	0.22
3	A	3464	3251	559.34
4	A	3189	2993	5.62
5	A	3152	2959	19.86
6	A	3097	2907	5.86
7	A	3085	2896	47.68
8	A	1941	1822	348.33
9	A	1727	1621	40.07
10	A	1577	1480	7.85
11	A	1540	1445	346.39
12	A	1530	1436	4.96
13	A	1466	1376	8.52
14	A	1419	1332	5.90
15	A	1364	1280	4.19
16	A	1347	1264	24.78
17	A	1297	1217	50.73
18	A	1187	1114	5.66
19	A	1126	1057	6.01
20	A	1071	1006	22.59
21	A	1013	951	36.02
22	A	972	912	72.11
23	A	926	869	49.55
24	A	902	846	54.49
25	A	842	790	16.23
26	A	715	671	11.92
27	A	591	555	4.87
28	A	502	471	10.28
29	A	409	383	16.58
30	A	336	316	9.68
31	A	286	269	5.73
32	A	206	194	4.04
33	A	88	83	0.52

Atom	x (Å)	y (Å)	z (Å)
N1	1.930	0.568	0.134
C2	1.352	-0.688	-0.381
C3	0.022	-0.976	0.321
C4	-1.085	0.034	0.029
O5	-0.707	1.321	-0.038
O6	-2.237	-0.296	-0.109
H7	2.705	0.873	-0.449
H8	2.306	0.420	1.069
H9	2.023	-1.549	-0.263
H10	1.179	-0.557	-1.454
H11	-0.363	-1.957	0.033
H12	0.180	-0.999	1.408
H13	0.273	1.374	0.076

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4756	2.4612	3.0630	2.7472	4.2617	1.0171	1.0183	2.1563	2.0865	3.4121	2.6718	1.8430
C2	1.4756		1.5307	2.5743	2.8970	3.6202	2.0668	2.0593	1.0983	1.0949	2.1731	2.1612	2.3717
C3	2.4612	1.5307		1.5269	2.4369	2.3980	3.3477	2.7794	2.1613	2.1599	1.0921	1.0989	2.3763
C4	3.0630	2.5743	1.5269		1.3429	1.2062	3.9103	3.5675	3.5001	2.7707	2.1175	2.1370	1.9082
O5	2.7472	2.8970	2.4369	1.3429		2.2269	3.4650	3.3339	3.9676	3.0151	3.2965	2.8739	0.9880
O6	4.2617	3.6202	2.3980	1.2062	2.2269		5.0889	4.7471	4.4430	3.6808	2.5077	2.9383	3.0201
H7	1.0171	2.0668	3.3477	3.9103	3.4650	5.0889		1.6339	2.5234	2.3198	4.2014	3.6508	2.5373
H8	1.0183	2.0593	2.7794	3.5675	3.3339	4.7471	1.6339		2.3939	2.9311	3.7212	2.5785	2.4554
H9	2.1563	1.0983	2.1613	3.5001	3.9676	4.4430	2.5234	2.3939		1.7654	2.4389	2.5478	3.4238
H10	2.0865	1.0949	2.1599	2.7707	3.0151	3.6808	2.3198	2.9311	1.7654		2.5594	3.0638	2.6253
H11	3.4121	2.1731	1.0921	2.1175	3.2965	2.5077	4.2014	3.7212	2.4389	2.5594		1.7617	3.3913
H12	2.6718	2.1612	1.0989	2.1370	2.8739	2.9383	3.6508	2.5785	2.5478	3.0638	1.7617		2.7228
H13	1.8430	2.3717	2.3763	1.9082	0.9880	3.0201	2.5373	2.4554	3.4238	2.6253	3.3913	2.7228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.886	N1	C2	H9	112.991
N1	C2	H10	107.597	C2	N1	H7	110.674
C2	N1	H8	109.968	C2	C3	C4	114.687
C2	C3	H11	110.789	C2	C3	H12	109.448
C3	C2	H9	109.493	C3	C2	H10	109.573
C3	C4	O5	116.089	C3	C4	O6	122.226
C4	C3	H11	106.727	C4	C3	H12	107.834
C4	O5	H13	108.942	O5	C4	O6	121.671
H7	N1	H8	106.783	H9	C2	H10	107.211
H11	C3	H12	107.033

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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