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	hartrees
Energy at 0K	-322.631698
Energy at 298.15K	-322.641706
Nuclear repulsion energy	248.290230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3454	8.78
2	A	3651	3372	2.07
3	A	3619	3343	547.58
4	A	3266	3016	6.72
5	A	3227	2981	23.51
6	A	3172	2930	6.95
7	A	3161	2919	51.70
8	A	1991	1839	401.97
9	A	1773	1638	43.89
10	A	1620	1496	4.25
11	A	1570	1450	36.59
12	A	1563	1444	372.07
13	A	1514	1399	6.66
14	A	1467	1355	1.25
15	A	1403	1296	4.60
16	A	1388	1282	15.85
17	A	1336	1234	49.86
18	A	1222	1129	6.24
19	A	1160	1071	9.80
20	A	1097	1013	22.50
21	A	1040	960	27.04
22	A	991	915	75.81
23	A	940	869	48.69
24	A	918	848	71.26
25	A	865	799	23.22
26	A	740	683	14.91
27	A	608	562	6.01
28	A	515	476	10.66
29	A	416	384	17.67
30	A	342	316	10.52
31	A	288	266	4.79
32	A	210	194	4.14
33	A	88	81	0.78

Atom	x (Å)	y (Å)	z (Å)
N1	1.928	0.563	0.134
C2	1.350	-0.682	-0.377
C3	0.022	-0.970	0.316
C4	-1.083	0.034	0.028
O5	-0.711	1.312	-0.039
O6	-2.225	-0.297	-0.106
H7	2.694	0.873	-0.444
H8	2.296	0.427	1.065
H9	2.014	-1.540	-0.255
H10	1.185	-0.556	-1.445
H11	-0.358	-1.945	0.029
H12	0.174	-0.993	1.397
H13	0.257	1.381	0.072

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4652	2.4520	3.0583	2.7486	4.2482	1.0091	1.0102	2.1400	2.0736	3.3946	2.6632	1.8616
C2	1.4652		1.5248	2.5677	2.8874	3.6061	2.0571	2.0510	1.0914	1.0882	2.1618	2.1514	2.3777
C3	2.4520	1.5248		1.5202	2.4224	2.3839	3.3335	2.7716	2.1487	2.1506	1.0853	1.0921	2.3748
C4	3.0583	2.5677	1.5202		1.3321	1.1975	3.8976	3.5560	3.4849	2.7677	2.1074	2.1233	1.8999
O5	2.7486	2.8874	2.4224	1.3321		2.2103	3.4573	3.3237	3.9499	3.0098	3.2761	2.8564	0.9767
O6	4.2482	3.6061	2.3839	1.1975	2.2103		5.0683	4.7266	4.4202	3.6730	2.4942	2.9157	3.0015
H7	1.0091	2.0571	3.3335	3.8976	3.4573	5.0683		1.6233	2.5139	2.3072	4.1806	3.6367	2.5428
H8	1.0102	2.0510	2.7716	3.5560	3.3237	4.7266	1.6233		2.3851	2.9161	3.7070	2.5751	2.4610
H9	2.1400	1.0914	2.1487	3.4849	3.9499	4.4202	2.5139	2.3851		1.7529	2.4226	2.5326	3.4241
H10	2.0736	1.0882	2.1506	2.7677	3.0098	3.6730	2.3072	2.9161	1.7529		2.5456	3.0487	2.6297
H11	3.3946	2.1618	1.0853	2.1074	3.2761	2.4942	4.1806	3.7070	2.4226	2.5456		1.7498	3.3823
H12	2.6632	2.1514	1.0921	2.1233	2.8564	2.9157	3.6367	2.5751	2.5326	3.0487	1.7498		2.7203
H13	1.8616	2.3777	2.3748	1.8999	0.9767	3.0015	2.5428	2.4610	3.4241	2.6297	3.3823	2.7203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.170	N1	C2	H9	112.847
N1	C2	H10	107.691	C2	N1	H7	111.142
C2	N1	H8	110.556	C2	C3	C4	114.973
C2	C3	H11	110.710	C2	C3	H12	109.480
C3	C2	H9	109.315	C3	C2	H10	109.649
C3	C4	O5	116.113	C3	C4	O6	122.159
C4	C3	H11	106.770	C4	C3	H12	107.610
C4	O5	H13	109.796	O5	C4	O6	121.713
H7	N1	H8	107.012	H9	C2	H10	107.077
H11	C3	H12	106.947

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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