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	hartrees
Energy at 0K	-321.883916
Energy at 298.15K	-321.893970
Nuclear repulsion energy	248.635140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3911	3531	465.41
2	A	3834	3460	9.46
3	A	3745	3380	8.66
4	A	3286	2966	11.93
5	A	3239	2924	36.65
6	A	3187	2877	11.77
7	A	3176	2867	64.02
8	A	2050	1851	475.27
9	A	1801	1626	43.95
10	A	1649	1488	2.46
11	A	1596	1440	33.98
12	A	1580	1426	423.09
13	A	1554	1403	11.09
14	A	1501	1355	6.38
15	A	1435	1295	4.69
16	A	1419	1281	7.50
17	A	1364	1231	48.57
18	A	1249	1127	6.36
19	A	1168	1055	14.40
20	A	1112	1004	20.26
21	A	1054	951	21.71
22	A	994	898	65.32
23	A	949	856	58.26
24	A	903	815	48.26
25	A	869	784	67.22
26	A	764	690	20.73
27	A	623	562	8.19
28	A	525	474	11.35
29	A	419	378	17.79
30	A	344	310	10.84
31	A	278	251	3.28
32	A	207	187	4.62
33	A	85	77	1.29

Atom	x (Å)	y (Å)	z (Å)
N1	1.942	0.565	0.130
C2	1.359	-0.677	-0.373
C3	0.024	-0.965	0.317
C4	-1.089	0.033	0.027
O5	-0.734	1.305	-0.037
O6	-2.216	-0.306	-0.108
H7	2.696	0.877	-0.448
H8	2.303	0.446	1.057
H9	2.016	-1.534	-0.239
H10	1.202	-0.562	-1.440
H11	-0.349	-1.939	0.030
H12	0.169	-0.985	1.396
H13	0.211	1.406	0.069

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4619	2.4608	3.0785	2.7812	4.2553	1.0002	1.0015	2.1326	2.0701	3.3957	2.6729	1.9252
C2	1.4619		1.5297	2.5796	2.9020	3.6041	2.0516	2.0485	1.0880	1.0849	2.1613	2.1531	2.4190
C3	2.4608	1.5297		1.5226	2.4193	2.3735	3.3343	2.7808	2.1452	2.1528	1.0816	1.0890	2.3909
C4	3.0785	2.5796	1.5226		1.3217	1.1856	3.9063	3.5683	3.4881	2.7842	2.1062	2.1194	1.8903
O5	2.7812	2.9020	2.4193	1.3217		2.1906	3.4807	3.3403	3.9577	3.0333	3.2673	2.8480	0.9560
O6	4.2553	3.6041	2.3735	1.1856	2.1906		5.0641	4.7273	4.4090	3.6771	2.4840	2.9008	2.9754
H7	1.0002	2.0516	3.3343	3.9063	3.4807	5.0641		1.6141	2.5134	2.2995	4.1750	3.6397	2.5927
H8	1.0015	2.0485	2.7808	3.5683	3.3403	4.7273	1.6141		2.3832	2.9092	3.7117	2.5908	2.5047
H9	2.1326	1.0880	2.1452	3.4881	3.9577	4.4090	2.5134	2.3832		1.7464	2.4151	2.5268	3.4633
H10	2.0701	1.0849	2.1528	2.7842	3.0333	3.6771	2.2995	2.9092	1.7464		2.5416	3.0470	2.6705
H11	3.3957	2.1613	1.0816	2.1062	3.2673	2.4840	4.1750	3.7117	2.4151	2.5416		1.7453	3.3913
H12	2.6729	2.1531	1.0890	2.1194	2.8480	2.9008	3.6397	2.5908	2.5268	3.0470	1.7453		2.7339
H13	1.9252	2.4190	2.3909	1.8903	0.9560	2.9754	2.5927	2.5047	3.4633	2.6705	3.3913	2.7339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.668	N1	C2	H9	112.691
N1	C2	H10	107.831	C2	N1	H7	111.499
C2	N1	H8	111.144	C2	C3	C4	115.372
C2	C3	H11	110.544	C2	C3	H12	109.461
C3	C2	H9	108.902	C3	C2	H10	109.679
C3	C4	O5	116.370	C3	C4	O6	121.930
C4	C3	H11	106.727	C4	C3	H12	107.325
C4	O5	H13	111.157	O5	C4	O6	121.685
H7	N1	H8	107.491	H9	C2	H10	106.972
H11	C3	H12	107.042

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

using model chemistry: HF/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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Number	Element	Mulliken
1	N	-0.755
2	C	-0.068
3	C	-0.341
4	C	0.765
5	O	-0.617
6	O	-0.550
7	H	0.293
8	H	0.286
9	H	0.126
10	H	0.145
11	H	0.171
12	H	0.148
13	H	0.397

	x	y	z	Total
	6.609	-1.238	0.641	6.754
CHELPG
AIM
ESP

	x	y	z
x	7.199	0.505	0.142
y	0.505	5.879	0.011
z	0.142	0.011	5.007

<r²>	171.855
(<r²>)^1/2	13.109

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

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

States and conformations

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