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	hartrees
Energy at 0K	-321.923117
Energy at 298.15K	-321.933146
Nuclear repulsion energy	248.112164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3904	3555	457.00
2	A	3810	3469	9.78
3	A	3725	3392	6.20
4	A	3275	2982	13.41
5	A	3227	2938	34.62
6	A	3177	2893	12.03
7	A	3168	2885	57.78
8	A	1995	1817	509.19
9	A	1776	1617	36.47
10	A	1622	1477	4.07
11	A	1570	1429	106.89
12	A	1563	1423	282.58
13	A	1535	1398	7.64
14	A	1484	1352	4.75
15	A	1419	1292	4.16
16	A	1399	1274	6.87
17	A	1346	1225	53.89
18	A	1238	1127	6.91
19	A	1166	1061	14.06
20	A	1100	1002	16.99
21	A	1043	950	15.27
22	A	984	896	55.39
23	A	937	854	58.70
24	A	893	813	31.41
25	A	855	779	61.65
26	A	760	692	18.50
27	A	619	564	7.20
28	A	520	474	10.77
29	A	413	376	15.83
30	A	339	308	9.78
31	A	268	244	3.25
32	A	200	183	5.32
33	A	83	76	1.84

Atom	x (Å)	y (Å)	z (Å)
N1	1.953	0.567	0.127
C2	1.361	-0.676	-0.371
C3	0.026	-0.962	0.318
C4	-1.091	0.030	0.028
O5	-0.746	1.308	-0.036
O6	-2.219	-0.311	-0.111
H7	2.716	0.865	-0.450
H8	2.313	0.449	1.056
H9	2.017	-1.538	-0.233
H10	1.202	-0.563	-1.444
H11	-0.345	-1.942	0.031
H12	0.168	-0.976	1.403
H13	0.198	1.410	0.068

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4641	2.4681	3.0924	2.8039	4.2699	1.0019	1.0035	2.1363	2.0758	3.4038	2.6823	1.9481
C2	1.4641		1.5300	2.5819	2.9135	3.6074	2.0535	2.0517	1.0922	1.0897	2.1622	2.1589	2.4283
C3	2.4681	1.5300		1.5213	2.4244	2.3759	3.3419	2.7872	2.1447	2.1559	1.0862	1.0936	2.3921
C4	3.0924	2.5819	1.5213		1.3260	1.1865	3.9263	3.5803	3.4901	2.7879	2.1082	2.1174	1.8890
O5	2.8039	2.9135	2.4244	1.3260		2.1902	3.5147	3.3602	3.9716	3.0463	3.2761	2.8497	0.9552
O6	4.2699	3.6074	2.3759	1.1865	2.1902		5.0841	4.7410	4.4113	3.6797	2.4885	2.9029	2.9725
H7	1.0019	2.0535	3.3419	3.9263	3.5147	5.0841		1.6140	2.5121	2.3064	4.1810	3.6489	2.6278
H8	1.0035	2.0517	2.7872	3.5803	3.3602	4.7410	1.6140		2.3863	2.9168	3.7191	2.5984	2.5251
H9	2.1363	1.0922	2.1447	3.4901	3.9716	4.4113	2.5121	2.3863		1.7551	2.4104	2.5317	3.4771
H10	2.0758	1.0897	2.1559	2.7879	3.0463	3.6797	2.3064	2.9168	1.7551		2.5433	3.0562	2.6809
H11	3.4038	2.1622	1.0862	2.1082	3.2761	2.4885	4.1810	3.7191	2.4104	2.5433		1.7545	3.3964
H12	2.6823	2.1589	1.0936	2.1174	2.8497	2.9029	3.6489	2.5984	2.5317	3.0562	1.7545		2.7341
H13	1.9481	2.4283	2.3921	1.8890	0.9552	2.9725	2.6278	2.5251	3.4771	2.6809	3.3964	2.7341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	111.014	N1	C2	H9	112.561
N1	C2	H10	107.843	C2	N1	H7	111.370
C2	N1	H8	111.117	C2	C3	C4	115.597
C2	C3	H11	110.321	C2	C3	H12	109.625
C3	C2	H9	108.599	C3	C2	H10	109.615
C3	C4	O5	116.580	C3	C4	O6	122.185
C4	C3	H11	106.714	C4	C3	H12	107.007
C4	O5	H13	110.758	O5	C4	O6	121.219
H7	N1	H8	107.183	H9	C2	H10	107.106
H11	C3	H12	107.202

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.564
2	C	0.790
3	C	0.195
4	C	0.942
5	O	-0.666
6	O	-0.696
7	H	0.012
8	H	0.057
9	H	-0.109
10	H	-0.206
11	H	-0.060
12	H	0.009
13	H	0.297

	x	y	z	Total
	6.519	-1.211	0.629	6.660
CHELPG
AIM
ESP

	x	y	z
x	8.628	0.378	0.110
y	0.378	7.263	0.023
z	0.110	0.023	6.100

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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