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	hartrees
Energy at 0K	-322.810414
Energy at 298.15K	-322.820462
Nuclear repulsion energy	248.984562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3759	3759	8.53
2	A	3721	3721	545.75
3	A	3674	3674	32.10
4	A	3251	3251	9.06
5	A	3208	3208	27.45
6	A	3157	3157	7.57
7	A	3146	3146	52.76
8	A	1978	1978	428.39
9	A	1729	1729	37.00
10	A	1594	1594	5.89
11	A	1556	1556	338.77
12	A	1540	1540	6.80
13	A	1506	1506	6.09
14	A	1453	1453	3.33
15	A	1391	1391	7.45
16	A	1372	1372	18.65
17	A	1324	1324	61.36
18	A	1211	1211	7.50
19	A	1153	1153	9.08
20	A	1082	1082	15.72
21	A	1030	1030	24.74
22	A	982	982	74.20
23	A	941	941	41.61
24	A	919	919	51.52
25	A	864	864	22.26
26	A	742	742	13.19
27	A	610	610	5.64
28	A	514	514	10.04
29	A	420	420	16.54
30	A	344	344	7.68
31	A	282	282	4.55
32	A	211	211	4.86
33	A	87	87	0.68

Atom	x (Å)	y (Å)	z (Å)
N1	1.921	0.565	0.135
C2	1.349	-0.682	-0.376
C3	0.020	-0.972	0.313
C4	-1.085	0.035	0.028
O5	-0.704	1.306	-0.040
O6	-2.220	-0.290	-0.105
H7	2.683	0.877	-0.440
H8	2.284	0.432	1.064
H9	2.014	-1.535	-0.248
H10	1.185	-0.557	-1.443
H11	-0.358	-1.945	0.023
H12	0.170	-0.993	1.394
H13	0.254	1.358	0.071

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4638	2.4515	3.0541	2.7333	4.2355	1.0046	1.0060	2.1365	2.0718	3.3925	2.6604	1.8478
C2	1.4638		1.5253	2.5690	2.8769	3.6006	2.0527	2.0465	1.0897	1.0871	2.1610	2.1491	2.3579
C3	2.4515	1.5253		1.5219	2.4162	2.3784	3.3289	2.7676	2.1471	2.1485	1.0837	1.0907	2.3544
C4	3.0541	2.5690	1.5219		1.3282	1.1885	3.8892	3.5462	3.4850	2.7686	2.1096	2.1204	1.8821
O5	2.7333	2.8769	2.4162	1.3282		2.2024	3.4376	3.3026	3.9372	3.0007	3.2701	2.8467	0.9653
O6	4.2355	3.6006	2.3784	1.1885	2.2024		5.0516	4.7085	4.4159	3.6681	2.4944	2.9070	2.9777
H7	1.0046	2.0527	3.3289	3.8892	3.4376	5.0516		1.6190	2.5102	2.3038	4.1748	3.6299	2.5292
H8	1.0060	2.0465	2.7676	3.5462	3.3026	4.7085	1.6190		2.3798	2.9109	3.7034	2.5703	2.4421
H9	2.1365	1.0897	2.1471	3.4850	3.9372	4.4159	2.5102	2.3798		1.7534	2.4228	2.5278	3.4016
H10	2.0718	1.0871	2.1485	2.7686	3.0007	3.6681	2.3038	2.9109	1.7534		2.5412	3.0444	2.6127
H11	3.3925	2.1610	1.0837	2.1096	3.2701	2.4944	4.1748	3.7034	2.4228	2.5412		1.7508	3.3598
H12	2.6604	2.1491	1.0907	2.1204	2.8467	2.9070	3.6299	2.5703	2.5278	3.0444	1.7508		2.6987
H13	1.8478	2.3579	2.3544	1.8821	0.9653	2.9777	2.5292	2.4421	3.4016	2.6127	3.3598	2.6987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.183	N1	C2	H9	112.770
N1	C2	H10	107.709	C2	N1	H7	111.158
C2	N1	H8	110.547	C2	C3	C4	114.927
C2	C3	H11	110.708	C2	C3	H12	109.352
C3	C2	H9	109.251	C3	C2	H10	109.515
C3	C4	O5	115.771	C3	C4	O6	122.202
C4	C3	H11	106.916	C4	C3	H12	107.356
C4	O5	H13	109.278	O5	C4	O6	122.017
H7	N1	H8	107.269	H9	C2	H10	107.325
H11	C3	H12	107.259

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

using model chemistry: CISD/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: CISD/6-311G**

States and conformations

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