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	hartrees
Energy at 0K	-61.484696
Energy at 298.15K	-61.494738
Nuclear repulsion energy	138.045909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3493	6.43
2	A	3723	3398	358.91
3	A	3713	3388	68.25
4	A	3276	2990	17.10
5	A	3238	2955	42.75
6	A	3177	2899	17.18
7	A	3165	2888	65.11
8	A	1891	1725	425.80
9	A	1838	1677	81.13
10	A	1656	1512	3.93
11	A	1613	1472	15.70
12	A	1544	1409	22.58
13	A	1506	1374	33.97
14	A	1478	1349	367.73
15	A	1428	1303	7.03
16	A	1406	1283	1.87
17	A	1339	1222	83.58
18	A	1255	1145	17.70
19	A	1171	1068	19.63
20	A	1077	983	14.08
21	A	1041	950	30.32
22	A	974	889	73.24
23	A	943	860	175.55
24	A	908	829	127.57
25	A	860	785	25.70
26	A	737	673	15.05
27	A	598	546	8.54
28	A	515	470	9.57
29	A	413	377	17.14
30	A	342	312	5.38
31	A	281	256	4.14
32	A	203	185	7.42
33	A	85	78	1.19

Atom	x (Å)	y (Å)	z (Å)
N1	1.951	0.557	0.105
C2	1.351	-0.714	-0.370
C3	0.012	-0.989	0.345
C4	-1.084	0.030	0.035
O5	-0.694	1.330	-0.010
O6	-2.249	-0.284	-0.144
H7	2.623	0.950	-0.525
H8	2.328	0.507	1.031
H9	2.013	-1.562	-0.214
H10	1.187	-0.623	-1.438
H11	-0.370	-1.964	0.074
H12	0.168	-0.990	1.422
H13	0.260	1.452	0.085

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4834	2.4914	3.0814	2.7583	4.2905	1.0007	1.0020	2.1442	2.0864	3.4265	2.7032	1.9131
C2	1.4834		1.5427	2.5787	2.9145	3.6327	2.1000	2.0997	1.0872	1.0845	2.1727	2.1647	2.4676
C3	2.4914	1.5427		1.5285	2.4502	2.4181	3.3662	2.8415	2.1557	2.1666	1.0813	1.0885	2.4670
C4	3.0814	2.5787	1.5285		1.3582	1.2197	3.8600	3.5868	3.4919	2.7849	2.1182	2.1293	1.9573
O5	2.7583	2.9145	2.4502	1.3582		2.2456	3.3780	3.3012	3.9675	3.0650	3.3109	2.8598	0.9667
O6	4.2905	3.6327	2.4181	1.2197	2.2456		5.0397	4.7916	4.4502	3.6871	2.5293	2.9657	3.0598
H7	1.0007	2.1000	3.3662	3.8600	3.3780	5.0397		1.6445	2.6039	2.3166	4.2194	3.6848	2.4909
H8	1.0020	2.0997	2.8415	3.5868	3.3012	4.7916	1.6445		2.4358	2.9452	3.7816	2.6569	2.4629
H9	2.1442	1.0872	2.1557	3.4919	3.9675	4.4502	2.6039	2.4358		1.7500	2.4340	2.5316	3.4998
H10	2.0864	1.0845	2.1666	2.7849	3.0650	3.6871	2.3166	2.9452	1.7500		2.5515	3.0582	2.7353
H11	3.4265	2.1727	1.0813	2.1182	3.3109	2.5293	4.2194	3.7816	2.4340	2.5515		1.7477	3.4730
H12	2.7032	2.1647	1.0885	2.1293	2.8598	2.9657	3.6848	2.6569	2.5316	3.0582	1.7477		2.7855
H13	1.9131	2.4676	2.4670	1.9573	0.9667	3.0598	2.4909	2.4629	3.4998	2.7353	3.4730	2.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.822	N1	C2	H9	112.132
N1	C2	H10	107.669	C2	N1	H7	114.015
C2	N1	H8	113.896	C2	C3	C4	114.207
C2	C3	H11	110.562	C2	C3	H12	109.505
C3	C2	H9	108.876	C3	C2	H10	109.884
C3	C4	O5	116.040	C3	C4	O6	122.870
C4	C3	H11	107.269	C4	C3	H12	107.723
C4	O5	H13	113.611	O5	C4	O6	121.081
H7	N1	H8	110.397	H9	C2	H10	107.382
H11	C3	H12	107.309

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

using model chemistry: HF/CEP-121G

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	-0.783
2	C	-0.182
3	C	-0.382
4	C	0.380
5	O	-0.515
6	O	-0.291
7	H	0.320
8	H	0.306
9	H	0.159
10	H	0.174
11	H	0.195
12	H	0.170
13	H	0.447

	x	y	z	Total
	7.515	-1.789	0.763	7.763
CHELPG
AIM
ESP

	x	y	z
x	7.609	0.573	0.203
y	0.573	6.163	0.018
z	0.203	0.018	5.233

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/CEP-121G

States and conformations

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