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	hartrees
Energy at 0K	-322.831404
Energy at 298.15K	-322.841322
HF Energy	-321.879105
Nuclear repulsion energy	247.419066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3447	8.43
2	A	3579	3352	1.07
3	A	3356	3143	708.32
4	A	3221	3017	5.97
5	A	3189	2987	19.16
6	A	3128	2929	6.30
7	A	3112	2915	52.30
8	A	1860	1742	293.36
9	A	1690	1583	32.96
10	A	1569	1469	3.02
11	A	1519	1423	46.10
12	A	1517	1421	248.12
13	A	1456	1363	10.60
14	A	1406	1317	6.30
15	A	1351	1265	4.15
16	A	1325	1241	15.91
17	A	1283	1201	69.68
18	A	1174	1099	6.81
19	A	1118	1047	4.38
20	A	1056	989	11.97
21	A	1016	951	89.03
22	A	979	917	35.88
23	A	941	881	21.00
24	A	894	837	53.20
25	A	830	778	13.09
26	A	701	657	9.08
27	A	579	542	3.40
28	A	498	466	9.90
29	A	412	386	14.47
30	A	339	317	7.64
31	A	285	267	8.45
32	A	210	196	4.92
33	A	90	85	0.29

Atom	x (Å)	y (Å)	z (Å)
N1	1.908	0.566	0.137
C2	1.347	-0.695	-0.379
C3	0.019	-0.985	0.315
C4	-1.078	0.037	0.029
O5	-0.673	1.321	-0.041
O6	-2.246	-0.280	-0.104
H7	2.682	0.879	-0.438
H8	2.274	0.426	1.073
H9	2.023	-1.546	-0.256
H10	1.179	-0.565	-1.449
H11	-0.368	-1.957	0.017
H12	0.175	-1.019	1.397
H13	0.311	1.340	0.073

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4732	2.4509	3.0348	2.6953	4.2459	1.0138	1.0150	2.1515	2.0794	3.4001	2.6654	1.7757
C2	1.4732		1.5265	2.5661	2.8739	3.6271	2.0648	2.0552	1.0937	1.0906	2.1658	2.1529	2.3274
C3	2.4509	1.5265		1.5266	2.4336	2.4085	3.3370	2.7659	2.1580	2.1525	1.0880	1.0942	2.3556
C4	3.0348	2.5661	1.5266		1.3477	1.2170	3.8818	3.5323	3.4935	2.7642	2.1174	2.1351	1.9050
O5	2.6953	2.8739	2.4336	1.3477		2.2448	3.4078	3.2750	3.9414	2.9949	3.2928	2.8742	0.9911
O6	4.2459	3.6271	2.4085	1.2170	2.2448		5.0734	4.7233	4.4548	3.6901	2.5209	2.9429	3.0319
H7	1.0138	2.0648	3.3370	3.8818	3.4078	5.0734		1.6299	2.5198	2.3163	4.1897	3.6411	2.4689
H8	1.0150	2.0552	2.7659	3.5323	3.2750	4.7233	1.6299		2.3917	2.9224	3.7113	2.5684	2.3849
H9	2.1515	1.0937	2.1580	3.4935	3.9414	4.4548	2.5198	2.3917		1.7597	2.4408	2.5352	3.3714
H10	2.0794	1.0906	2.1525	2.7642	2.9949	3.6901	2.3163	2.9224	1.7597		2.5453	3.0520	2.5875
H11	3.4001	2.1658	1.0880	2.1174	3.2928	2.5209	4.1897	3.7113	2.4408	2.5453		1.7556	3.3667
H12	2.6654	2.1529	1.0942	2.1351	2.8742	2.9429	3.6411	2.5684	2.5352	3.0520	1.7556		2.7085
H13	1.7757	2.3274	2.3556	1.9050	0.9911	3.0319	2.4689	2.3849	3.3714	2.5875	3.3667	2.7085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.565	N1	C2	H9	113.056
N1	C2	H10	107.458	C2	N1	H7	110.885
C2	N1	H8	110.007	C2	C3	C4	114.383
C2	C3	H11	110.752	C2	C3	H12	109.358
C3	C2	H9	109.786	C3	C2	H10	109.542
C3	C4	O5	115.559	C3	C4	O6	122.364
C4	C3	H11	106.960	C4	C3	H12	107.974
C4	O5	H13	108.108	O5	C4	O6	122.063
H7	N1	H8	106.907	H9	C2	H10	107.342
H11	C3	H12	107.126

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)