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	hartrees
Energy at 0K	-321.985918
Energy at 298.15K	-321.995974
HF Energy	-321.985918
Nuclear repulsion energy	248.775996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3887	3532	470.57
2	A	3808	3460	9.94
3	A	3728	3387	8.96
4	A	3270	2971	12.14
5	A	3222	2928	35.44
6	A	3174	2884	11.14
7	A	3165	2876	58.34
8	A	2013	1829	515.39
9	A	1796	1632	42.66
10	A	1643	1493	3.01
11	A	1592	1446	18.99
12	A	1560	1418	321.43
13	A	1548	1407	77.94
14	A	1495	1358	8.16
15	A	1431	1300	4.59
16	A	1410	1281	5.75
17	A	1348	1225	64.88
18	A	1249	1134	8.02
19	A	1158	1052	13.05
20	A	1104	1003	17.11
21	A	1049	953	21.87
22	A	984	894	56.02
23	A	943	856	70.49
24	A	899	817	45.63
25	A	866	787	64.59
26	A	769	698	18.63
27	A	624	567	7.35
28	A	524	476	10.60
29	A	418	380	17.64
30	A	339	308	10.48
31	A	274	249	2.78
32	A	203	184	5.51
33	A	84	76	1.72

Atom	x (Å)	y (Å)	z (Å)
N1	1.953	0.564	0.126
C2	1.355	-0.674	-0.375
C3	0.026	-0.961	0.323
C4	-1.091	0.031	0.035
O5	-0.746	1.304	-0.034
O6	-2.211	-0.310	-0.116
H7	2.703	0.872	-0.457
H8	2.321	0.442	1.049
H9	2.008	-1.532	-0.248
H10	1.188	-0.554	-1.439
H11	-0.344	-1.937	0.043
H12	0.176	-0.973	1.400
H13	0.197	1.405	0.076

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4634	2.4655	3.0918	2.8036	4.2619	0.9990	1.0003	2.1298	2.0707	3.3968	2.6726	1.9477
C2	1.4634		1.5281	2.5780	2.9052	3.5936	2.0532	2.0511	1.0860	1.0836	2.1578	2.1520	2.4217
C3	2.4655	1.5281		1.5219	2.4197	2.3714	3.3373	2.7862	2.1396	2.1495	1.0802	1.0876	2.3856
C4	3.0918	2.5780	1.5219		1.3203	1.1805	3.9175	3.5831	3.4821	2.7764	2.1048	2.1156	1.8840
O5	2.8036	2.9052	2.4197	1.3203		2.1807	3.5022	3.3648	3.9587	3.0277	3.2663	2.8440	0.9553
O6	4.2619	3.5936	2.3714	1.1805	2.1807		5.0661	4.7395	4.3943	3.6554	2.4816	2.9045	2.9628
H7	0.9990	2.0532	3.3373	3.9175	3.5022	5.0661		1.6116	2.5115	2.3017	4.1747	3.6387	2.6169
H8	1.0003	2.0511	2.7862	3.5831	3.3648	4.7395	1.6116		2.3827	2.9099	3.7114	2.5937	2.5266
H9	2.1298	1.0860	2.1396	3.4821	3.9587	4.3943	2.5115	2.3827		1.7458	2.4041	2.5269	3.4654
H10	2.0707	1.0836	2.1495	2.7764	3.0277	3.6554	2.3017	2.9099	1.7458		2.5407	3.0433	2.6675
H11	3.3968	2.1578	1.0802	2.1048	3.2663	2.4816	4.1747	3.7114	2.4041	2.5407		1.7441	3.3857
H12	2.6726	2.1520	1.0876	2.1156	2.8440	2.9045	3.6387	2.5937	2.5269	3.0433	1.7441		2.7218
H13	1.9477	2.4217	2.3856	1.8840	0.9553	2.9628	2.6169	2.5266	3.4654	2.6675	3.3857	2.7218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.990	N1	C2	H9	112.471
N1	C2	H10	107.843	C2	N1	H7	111.595
C2	N1	H8	111.322	C2	C3	C4	115.396
C2	C3	H11	110.467	C2	C3	H12	109.572
C3	C2	H9	108.686	C3	C2	H10	109.604
C3	C4	O5	116.539	C3	C4	O6	122.177
C4	C3	H11	106.745	C4	C3	H12	107.161
C4	O5	H13	110.750	O5	C4	O6	121.284
H7	N1	H8	107.434	H9	C2	H10	107.148
H11	C3	H12	107.132

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

using model chemistry: HF/TZVP

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	-0.519
2	C	-0.121
3	C	-0.120
4	C	0.318
5	O	-0.338
6	O	-0.411
7	H	0.220
8	H	0.210
9	H	0.100
10	H	0.110
11	H	0.129
12	H	0.104
13	H	0.319

	x	y	z	Total
	6.667	-1.339	0.658	6.832
CHELPG
AIM
ESP

	x	y	z
x	7.897	0.437	0.138
y	0.437	6.547	0.020
z	0.138	0.020	5.540

<r²>	172.215
(<r²>)^1/2	13.123

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

using model chemistry: HF/TZVP

States and conformations

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