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	hartrees
Energy at 0K	-323.022338
Energy at 298.15K	-323.032293
HF Energy	-321.936171
Nuclear repulsion energy	247.730583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3653	3460	8.16
2	A	3558	3370	0.82
3	A	3365	3187	577.66
4	A	3177	3009	6.17
5	A	3149	2982	18.67
6	A	3084	2920	7.29
7	A	3073	2911	51.07
8	A	1857	1759	312.04
9	A	1729	1638	47.53
10	A	1553	1471	18.78
11	A	1521	1440	292.07
12	A	1504	1424	4.85
13	A	1450	1373	6.12
14	A	1396	1322	6.92
15	A	1350	1278	5.99
16	A	1320	1250	10.73
17	A	1273	1206	81.05
18	A	1176	1114	10.51
19	A	1115	1056	4.97
20	A	1053	997	19.33
21	A	1018	964	95.92
22	A	980	928	34.63
23	A	943	893	30.84
24	A	896	848	44.95
25	A	832	788	14.88
26	A	708	671	8.56
27	A	586	555	2.97
28	A	497	470	8.20
29	A	414	392	15.69
30	A	344	326	6.35
31	A	299	283	5.31
32	A	211	200	4.19
33	A	87	82	0.29

Atom	x (Å)	y (Å)	z (Å)
N1	1.918	0.562	0.137
C2	1.343	-0.691	-0.381
C3	0.017	-0.981	0.318
C4	-1.084	0.038	0.030
O5	-0.677	1.315	-0.036
O6	-2.241	-0.278	-0.109
H7	2.669	0.890	-0.458
H8	2.302	0.414	1.063
H9	2.017	-1.548	-0.265
H10	1.168	-0.554	-1.452
H11	-0.369	-1.959	0.030
H12	0.176	-1.006	1.404
H13	0.301	1.342	0.082

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4727	2.4549	3.0494	2.7070	4.2494	1.0126	1.0136	2.1500	2.0809	3.4056	2.6642	1.7967
C2	1.4727		1.5271	2.5674	2.8670	3.6174	2.0649	2.0563	1.0963	1.0930	2.1699	2.1557	2.3318
C3	2.4549	1.5271		1.5274	2.4238	2.4025	3.3370	2.7792	2.1593	2.1540	1.0908	1.0974	2.3524
C4	3.0494	2.5674	1.5274		1.3418	1.2066	3.8796	3.5605	3.4955	2.7600	2.1212	2.1371	1.9033
O5	2.7070	2.8670	2.4238	1.3418		2.2331	3.3987	3.3003	3.9371	2.9826	3.2888	2.8616	0.9847
O6	4.2494	3.6174	2.4025	1.2066	2.2331		5.0585	4.7423	4.4454	3.6736	2.5195	2.9430	3.0198
H7	1.0126	2.0649	3.3370	3.8796	3.3987	5.0585		1.6350	2.5308	2.3076	4.1935	3.6434	2.4712
H8	1.0136	2.0563	2.7792	3.5605	3.3003	4.7423	1.6350		2.3866	2.9235	3.7199	2.5795	2.4145
H9	2.1500	1.0963	2.1593	3.4955	3.9371	4.4454	2.5308	2.3866		1.7652	2.4391	2.5428	3.3796
H10	2.0809	1.0930	2.1540	2.7600	2.9826	3.6736	2.3076	2.9235	1.7652		2.5557	3.0562	2.5889
H11	3.4056	2.1699	1.0908	2.1212	3.2888	2.5195	4.1935	3.7199	2.4391	2.5557		1.7589	3.3694
H12	2.6642	2.1557	1.0974	2.1371	2.8616	2.9430	3.6434	2.5795	2.5428	3.0562	1.7589		2.6980
H13	1.7967	2.3318	2.3524	1.9033	0.9847	3.0198	2.4712	2.4145	3.3796	2.5889	3.3694	2.6980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.827	N1	C2	H9	112.811
N1	C2	H10	107.468	C2	N1	H7	111.013
C2	N1	H8	110.221	C2	C3	C4	114.395
C2	C3	H11	110.866	C2	C3	H12	109.349
C3	C2	H9	109.698	C3	C2	H10	109.474
C3	C4	O5	115.138	C3	C4	O6	122.549
C4	C3	H11	107.046	C4	C3	H12	107.893
C4	O5	H13	108.818	O5	C4	O6	122.304
H7	N1	H8	107.601	H9	C2	H10	107.470
H11	C3	H12	106.990

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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