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	hartrees
Energy at 0K	-320.729392
Energy at 298.15K	-320.739314
HF Energy	-320.064755
Nuclear repulsion energy	244.300115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3476	3369	1.73
2	A	3384	3280	0.45
3	A	3119	3023	6.63
4	A	3088	2993	17.15
5	A	3035	2942	6.67
6	A	3021	2928	24.07
7	A	2937	2847	791.50
8	A	1800	1745	271.57
9	A	1731	1678	25.08
10	A	1580	1531	12.65
11	A	1545	1497	188.88
12	A	1543	1495	37.48
13	A	1437	1393	10.38
14	A	1390	1347	3.62
15	A	1350	1308	3.65
16	A	1307	1266	8.25
17	A	1215	1178	103.71
18	A	1175	1139	32.54
19	A	1099	1065	145.87
20	A	1073	1040	10.32
21	A	1015	984	17.08
22	A	967	937	4.61
23	A	917	889	41.05
24	A	851	824	40.74
25	A	785	761	8.33
26	A	691	670	10.14
27	A	566	548	3.09
28	A	486	472	11.04
29	A	416	403	13.30
30	A	349	338	5.76
31	A	320	310	11.10
32	A	210	203	4.98
33	A	88	85	0.25

Atom	x (Å)	y (Å)	z (Å)
N1	1.913	0.571	0.144
C2	1.343	-0.727	-0.396
C3	0.002	-1.024	0.327
C4	-1.089	0.044	0.030
O5	-0.624	1.334	-0.041
O6	-2.280	-0.242	-0.107
H7	2.664	0.933	-0.455
H8	2.274	0.439	1.097
H9	2.038	-1.574	-0.278
H10	1.158	-0.576	-1.467
H11	-0.403	-1.992	0.010
H12	0.175	-1.062	1.415
H13	0.393	1.332	0.080

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.5174	2.4958	3.0504	2.6562	4.2786	1.0262	1.0277	2.1898	2.1176	3.4571	2.7028	1.7013
C2	1.5174		1.5517	2.5868	2.8716	3.6666	2.1219	2.1110	1.1013	1.0981	2.1938	2.1807	2.3171
C3	2.4958	1.5517		1.5554	2.4674	2.4507	3.3944	2.8100	2.1933	2.1807	1.0961	1.1024	2.4005
C4	3.0504	2.5868	1.5554		1.3733	1.2323	3.8869	3.5508	3.5338	2.7706	2.1486	2.1772	1.9639
O5	2.6562	2.8716	2.4674	1.3733		2.2873	3.3381	3.2402	3.9495	2.9768	3.3339	2.9159	1.0242
O6	4.2786	3.6666	2.4507	1.2323	2.2873		5.0931	4.7597	4.5211	3.7123	2.5684	3.0022	3.1074
H7	1.0262	2.1219	3.3944	3.8869	3.3381	5.0931		1.6749	2.5897	2.3597	4.2630	3.6975	2.3669
H8	1.0277	2.1110	2.8100	3.5508	3.2402	4.7597	1.6749		2.4494	2.9757	3.7760	2.6007	2.3179
H9	2.1898	1.1013	2.1933	3.5338	3.9495	4.5211	2.5897	2.4494		1.7844	2.4926	2.5683	3.3580
H10	2.1176	1.0981	2.1807	2.7706	2.9768	3.7123	2.3597	2.9757	1.7844		2.5739	3.0840	2.5729
H11	3.4571	2.1938	1.0961	2.1486	3.3339	2.5684	4.2630	3.7760	2.4926	2.5739		1.7804	3.4183
H12	2.7028	2.1807	1.1024	2.1772	2.9159	3.0022	3.6975	2.6007	2.5683	3.0840	1.7804		2.7500
H13	1.7013	2.3171	2.4005	1.9639	1.0242	3.1074	2.3669	2.3179	3.3580	2.5729	3.4183	2.7500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.814	N1	C2	H9	112.516
N1	C2	H10	107.035	C2	N1	H7	111.609
C2	N1	H8	110.613	C2	C3	C4	112.722
C2	C3	H11	110.722	C2	C3	H12	109.326
C3	C2	H9	110.367	C3	C2	H10	109.575
C3	C4	O5	114.666	C3	C4	O6	122.646
C4	C3	H11	106.977	C4	C3	H12	108.806
C4	O5	H13	109.136	O5	C4	O6	122.676
H7	N1	H8	109.268	H9	C2	H10	108.451
H11	C3	H12	108.156

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

using model chemistry: QCISD/3-21G

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/3-21G

States and conformations

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