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	hartrees
Energy at 0K	-61.472185
Energy at 298.15K	-61.482171
Nuclear repulsion energy	137.724153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3878	3496	9.20
2	A	3773	3401	382.49
3	A	3760	3389	90.64
4	A	3335	3007	27.87
5	A	3302	2976	58.72
6	A	3241	2922	24.25
7	A	3223	2905	85.30
8	A	1895	1708	404.48
9	A	1833	1652	86.86
10	A	1658	1495	3.42
11	A	1616	1457	16.34
12	A	1550	1398	18.91
13	A	1510	1361	28.69
14	A	1466	1322	393.30
15	A	1428	1288	6.06
16	A	1408	1269	1.59
17	A	1342	1210	85.46
18	A	1256	1132	13.41
19	A	1175	1059	22.53
20	A	1079	972	20.52
21	A	1042	939	27.98
22	A	979	883	94.30
23	A	938	846	185.86
24	A	915	825	139.80
25	A	866	781	25.05
26	A	735	663	15.13
27	A	598	539	9.04
28	A	515	465	10.36
29	A	413	372	17.72
30	A	342	308	4.26
31	A	281	254	4.39
32	A	203	183	7.49
33	A	81	73	1.27

Atom	x (Å)	y (Å)	z (Å)
N1	1.952	0.560	0.108
C2	1.358	-0.714	-0.372
C3	0.016	-0.993	0.343
C4	-1.086	0.030	0.035
O5	-0.701	1.333	-0.013
O6	-2.252	-0.289	-0.141
H7	2.624	0.961	-0.521
H8	2.328	0.512	1.039
H9	2.023	-1.564	-0.214
H10	1.197	-0.621	-1.442
H11	-0.368	-1.968	0.066
H12	0.172	-0.997	1.423
H13	0.256	1.462	0.083

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4854	2.4928	3.0840	2.7657	4.2955	1.0043	1.0055	2.1491	2.0902	3.4315	2.7058	1.9209
C2	1.4854		1.5460	2.5866	2.9259	3.6420	2.1054	2.1059	1.0903	1.0870	2.1778	2.1696	2.4815
C3	2.4928	1.5460		1.5347	2.4602	2.4233	3.3717	2.8448	2.1601	2.1732	1.0844	1.0907	2.4806
C4	3.0840	2.5866	1.5347		1.3596	1.2217	3.8649	3.5905	3.5025	2.7957	2.1237	2.1363	1.9630
O5	2.7657	2.9259	2.4602	1.3596		2.2480	3.3843	3.3096	3.9818	3.0767	3.3194	2.8730	0.9703
O6	4.2955	3.6420	2.4233	1.2217	2.2480		5.0480	4.7963	4.4617	3.7012	2.5322	2.9699	3.0669
H7	1.0043	2.1054	3.3717	3.8649	3.3843	5.0480		1.6504	2.6133	2.3216	4.2283	3.6915	2.4947
H8	1.0055	2.1059	2.8448	3.5905	3.3096	4.7963	1.6504		2.4436	2.9533	3.7902	2.6593	2.4717
H9	2.1491	1.0903	2.1601	3.5025	3.9818	4.4617	2.6133	2.4436		1.7551	2.4413	2.5354	3.5166
H10	2.0902	1.0870	2.1732	2.7957	3.0767	3.7012	2.3216	2.9533	1.7551		2.5572	3.0664	2.7481
H11	3.4315	2.1778	1.0844	2.1237	3.3194	2.5322	4.2283	3.7902	2.4413	2.5572		1.7539	3.4869
H12	2.7058	2.1696	1.0907	2.1363	2.8730	2.9699	3.6915	2.6593	2.5354	3.0664	1.7539		2.8020
H13	1.9209	2.4815	2.4806	1.9630	0.9703	3.0669	2.4947	2.4717	3.5166	2.7481	3.4869	2.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.624	N1	C2	H9	112.187
N1	C2	H10	107.687	C2	N1	H7	114.083
C2	N1	H8	114.049	C2	C3	C4	114.194
C2	C3	H11	110.549	C2	C3	H12	109.532
C3	C2	H9	108.813	C3	C2	H10	110.031
C3	C4	O5	116.289	C3	C4	O6	122.672
C4	C3	H11	107.103	C4	C3	H12	107.720
C4	O5	H13	113.759	O5	C4	O6	121.030
H7	N1	H8	110.409	H9	C2	H10	107.436
H11	C3	H12	107.487

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

using model chemistry: HF/CEP-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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Number	Element	Mulliken
1	N	-0.744
2	C	-0.139
3	C	-0.081
4	C	0.067
5	O	-0.476
6	O	-0.229
7	H	0.309
8	H	0.291
9	H	0.140
10	H	0.129
11	H	0.161
12	H	0.105
13	H	0.465

	x	y	z	Total
	7.671	-1.788	0.777	7.915
CHELPG
AIM
ESP

	x	y	z
x	7.334	0.669	0.141
y	0.669	5.760	-0.001
z	0.141	-0.001	4.872

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/CEP-31G

States and conformations

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