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	hartrees
Energy at 0K	-322.897694
Energy at 298.15K	-322.907587
Nuclear repulsion energy	246.371561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3590	3444	4.05
2	A	3506	3364	16.27
3	A	3476	3335	625.23
4	A	3154	3026	8.93
5	A	3109	2983	25.85
6	A	3061	2936	8.82
7	A	3043	2920	54.24
8	A	1884	1807	336.01
9	A	1656	1589	23.57
10	A	1527	1465	226.16
11	A	1513	1452	37.40
12	A	1465	1405	8.54
13	A	1434	1376	10.06
14	A	1384	1328	13.91
15	A	1332	1278	6.04
16	A	1308	1254	21.80
17	A	1267	1215	50.25
18	A	1155	1108	6.49
19	A	1108	1063	5.40
20	A	1052	1009	14.58
21	A	994	953	39.30
22	A	959	920	53.91
23	A	923	886	27.00
24	A	884	848	40.75
25	A	827	793	12.05
26	A	703	675	9.54
27	A	584	560	3.63
28	A	492	472	9.58
29	A	405	389	15.00
30	A	332	318	7.44
31	A	282	271	7.67
32	A	208	199	3.99
33	A	88	85	0.31

Atom	x (Å)	y (Å)	z (Å)
N1	1.921	0.576	0.141
C2	1.360	-0.688	-0.383
C3	0.023	-0.985	0.313
C4	-1.090	0.035	0.029
O5	-0.698	1.322	-0.044
O6	-2.247	-0.290	-0.101
H7	2.721	0.866	-0.428
H8	2.295	0.415	1.081
H9	2.044	-1.551	-0.260
H10	1.191	-0.556	-1.467
H11	-0.362	-1.973	0.015
H12	0.181	-1.016	1.411
H13	0.280	1.346	0.075

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4788	2.4641	3.0616	2.7293	4.2644	1.0229	1.0248	2.1683	2.0977	3.4253	2.6793	1.8135
C2	1.4788		1.5361	2.5872	2.8958	3.6396	2.0661	2.0571	1.1084	1.1057	2.1858	2.1712	2.3471
C3	2.4641	1.5361		1.5363	2.4433	2.4100	3.3548	2.7766	2.1754	2.1726	1.1019	1.1091	2.3570
C4	3.0616	2.5872	1.5363		1.3473	1.2091	3.9269	3.5646	3.5242	2.7917	2.1363	2.1512	1.8967
O5	2.7293	2.8958	2.4433	1.3473		2.2369	3.4698	3.3232	3.9770	3.0199	3.3129	2.8904	0.9855
O6	4.2644	3.6396	2.4100	1.2091	2.2369		5.1111	4.7459	4.4750	3.7094	2.5295	2.9507	3.0159
H7	1.0229	2.0661	3.3548	3.9269	3.4698	5.1111		1.6320	2.5161	2.3327	4.2150	3.6573	2.5372
H8	1.0248	2.0571	2.7766	3.5646	3.3232	4.7459	1.6320		2.3929	2.9419	3.7282	2.5739	2.4365
H9	2.1683	1.1084	2.1754	3.5242	3.9770	4.4750	2.5161	2.3929		1.7819	2.4584	2.5590	3.4078
H10	2.0977	1.1057	2.1726	2.7917	3.0199	3.7094	2.3327	2.9419	1.7819		2.5733	3.0849	2.6124
H11	3.4253	2.1858	1.1019	2.1363	3.3129	2.5295	4.2150	3.7282	2.4584	2.5733		1.7773	3.3813
H12	2.6793	2.1712	1.1091	2.1512	2.8904	2.9507	3.6573	2.5739	2.5590	3.0849	1.7773		2.7151
H13	1.8135	2.3471	2.3570	1.8967	0.9855	3.0159	2.5372	2.4365	3.4078	2.6124	3.3813	2.7151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.617	N1	C2	H9	113.109
N1	C2	H10	107.641	C2	N1	H7	110.018
C2	N1	H8	109.161	C2	C3	C4	114.713
C2	C3	H11	110.831	C2	C3	H12	109.266
C3	C2	H9	109.632	C3	C2	H10	109.569
C3	C4	O5	115.683	C3	C4	O6	122.310
C4	C3	H11	106.988	C4	C3	H12	107.720
C4	O5	H13	107.780	O5	C4	O6	121.999
H7	N1	H8	105.683	H9	C2	H10	107.184
H11	C3	H12	106.999

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

using model chemistry: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

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