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	hartrees
Energy at 0K	-322.886662
Energy at 298.15K	-322.896576
Nuclear repulsion energy	246.673639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3605	3449	4.55
2	A	3530	3377	449.28
3	A	3516	3364	180.24
4	A	3164	3027	8.17
5	A	3120	2985	24.85
6	A	3070	2937	8.07
7	A	3054	2921	51.75
8	A	1926	1843	351.05
9	A	1661	1589	24.87
10	A	1536	1470	263.69
11	A	1517	1451	20.11
12	A	1467	1404	8.67
13	A	1440	1377	10.56
14	A	1392	1331	14.87
15	A	1338	1280	8.44
16	A	1318	1261	26.03
17	A	1274	1219	43.28
18	A	1159	1109	6.13
19	A	1115	1067	5.69
20	A	1056	1010	16.16
21	A	997	954	30.94
22	A	961	920	59.34
23	A	922	882	33.04
24	A	890	851	38.90
25	A	833	797	14.67
26	A	711	680	9.84
27	A	590	565	3.92
28	A	495	473	9.58
29	A	407	389	15.27
30	A	333	318	7.63
31	A	281	269	7.19
32	A	208	199	4.12
33	A	89	85	0.32

Atom	x (Å)	y (Å)	z (Å)
N1	1.923	0.576	0.138
C2	1.358	-0.686	-0.382
C3	0.023	-0.982	0.316
C4	-1.090	0.035	0.029
O5	-0.703	1.320	-0.042
O6	-2.241	-0.292	-0.105
H7	2.721	0.864	-0.433
H8	2.298	0.416	1.077
H9	2.041	-1.550	-0.260
H10	1.188	-0.556	-1.467
H11	-0.362	-1.972	0.024
H12	0.183	-1.007	1.413
H13	0.273	1.349	0.076

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4774	2.4635	3.0629	2.7346	4.2601	1.0223	1.0240	2.1670	2.0969	3.4241	2.6763	1.8233
C2	1.4774		1.5359	2.5854	2.8963	3.6313	2.0643	2.0557	1.1079	1.1053	2.1857	2.1701	2.3521
C3	2.4635	1.5359		1.5348	2.4401	2.4039	3.3536	2.7762	2.1741	2.1719	1.1014	1.1086	2.3571
C4	3.0629	2.5854	1.5348		1.3439	1.2040	3.9272	3.5667	3.5212	2.7886	2.1346	2.1497	1.8939
O5	2.7346	2.8963	2.4401	1.3439		2.2292	3.4757	3.3277	3.9766	3.0207	3.3098	2.8839	0.9829
O6	4.2601	3.6313	2.4039	1.2040	2.2292		5.1050	4.7434	4.4652	3.6985	2.5232	2.9479	3.0076
H7	1.0223	2.0643	3.3536	3.9272	3.4757	5.1050		1.6305	2.5144	2.3315	4.2133	3.6539	2.5470
H8	1.0240	2.0557	2.7762	3.5667	3.3277	4.7434	1.6305		2.3917	2.9405	3.7259	2.5715	2.4447
H9	2.1670	1.1079	2.1741	3.5212	3.9766	4.4652	2.5144	2.3917		1.7806	2.4557	2.5589	3.4130
H10	2.0969	1.1053	2.1719	2.7886	3.0207	3.6985	2.3315	2.9405	1.7806		2.5742	3.0833	2.6169
H11	3.4241	2.1857	1.1014	2.1346	3.3098	2.5232	4.2133	3.7259	2.4557	2.5742		1.7766	3.3815
H12	2.6763	2.1701	1.1086	2.1497	2.8839	2.9479	3.6539	2.5715	2.5589	3.0833	1.7766		2.7113
H13	1.8233	2.3521	2.3571	1.8939	0.9829	3.0076	2.5470	2.4447	3.4130	2.6169	3.3815	2.7113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.669	N1	C2	H9	113.126
N1	C2	H10	107.694	C2	N1	H7	110.014
C2	N1	H8	109.189	C2	C3	C4	114.696
C2	C3	H11	110.868	C2	C3	H12	109.226
C3	C2	H9	109.574	C3	C2	H10	109.557
C3	C4	O5	115.749	C3	C4	O6	122.273
C4	C3	H11	106.989	C4	C3	H12	107.733
C4	O5	H13	107.962	O5	C4	O6	121.970
H7	N1	H8	105.654	H9	C2	H10	107.132
H11	C3	H12	107.007

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

using model chemistry: CCD/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: CCD/cc-pVDZ

States and conformations

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