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	hartrees
Energy at 0K	-323.679215
Energy at 298.15K	-323.689123
Nuclear repulsion energy	248.220315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3652	3475	9.38
2	A	3558	3385	1.94
3	A	3245	3088	783.01
4	A	3168	3015	5.45
5	A	3123	2971	20.19
6	A	3069	2920	6.28
7	A	3049	2901	67.40
8	A	1899	1807	390.08
9	A	1670	1589	35.05
10	A	1534	1459	159.55
11	A	1523	1449	134.15
12	A	1476	1404	8.71
13	A	1431	1362	10.87
14	A	1382	1315	14.10
15	A	1327	1263	9.53
16	A	1314	1251	28.18
17	A	1272	1211	48.62
18	A	1157	1100	5.52
19	A	1102	1049	5.64
20	A	1038	988	24.95
21	A	1025	975	93.84
22	A	972	925	5.18
23	A	927	882	26.76
24	A	882	840	39.30
25	A	825	785	25.41
26	A	702	668	10.69
27	A	582	554	2.79
28	A	495	471	10.15
29	A	416	396	13.58
30	A	340	323	7.30
31	A	294	280	10.01
32	A	205	195	4.45
33	A	91	87	0.38

Atom	x (Å)	y (Å)	z (Å)
N1	1.891	0.576	0.146
C2	1.362	-0.696	-0.361
C3	0.011	-0.997	0.285
C4	-1.079	0.042	0.022
O5	-0.666	1.307	-0.055
O6	-2.241	-0.265	-0.083
H7	2.665	0.906	-0.418
H8	2.230	0.472	1.096
H9	2.045	-1.540	-0.200
H10	1.234	-0.590	-1.442
H11	-0.374	-1.958	-0.058
H12	0.133	-1.079	1.373
H13	0.323	1.324	0.051

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4679	2.4550	3.0202	2.6663	4.2223	1.0128	1.0143	2.1495	2.0773	3.4048	2.7078	1.7391
C2	1.4679		1.5272	2.5785	2.8662	3.6388	2.0657	2.0595	1.0975	1.0940	2.1674	2.1590	2.3078
C3	2.4550	1.5272		1.5284	2.4248	2.3959	3.3402	2.7822	2.1605	2.1548	1.0906	1.0978	2.3529
C4	3.0202	2.5785	1.5284		1.3333	1.2057	3.8674	3.5058	3.5087	2.8093	2.1218	2.1330	1.9003
O5	2.6663	2.8662	2.4248	1.3333		2.2252	3.3740	3.2258	3.9334	3.0219	3.2778	2.8924	0.9947
O6	4.2223	3.6388	2.3959	1.2057	2.2252		5.0543	4.6818	4.4728	3.7450	2.5202	2.9009	3.0190
H7	1.0128	2.0657	3.3402	3.8674	3.3740	5.0543		1.6339	2.5322	2.3101	4.1912	3.6815	2.4240
H8	1.0143	2.0595	2.7822	3.5058	3.2258	4.6818	1.6339		2.4007	2.9267	3.7441	2.6227	2.3353
H9	2.1495	1.0975	2.1605	3.5087	3.9334	4.4728	2.5322	2.4007		1.7611	2.4592	2.5185	3.3504
H10	2.0773	1.0940	2.1548	2.8093	3.0219	3.7450	2.3101	2.9267	1.7611		2.5243	3.0616	2.5924
H11	3.4048	2.1674	1.0906	2.1218	3.2778	2.5202	4.1912	3.7441	2.4592	2.5243		1.7540	3.3565
H12	2.7078	2.1590	1.0978	2.1330	2.8924	2.9009	3.6815	2.6227	2.5185	3.0616	1.7540		2.7485
H13	1.7391	2.3078	2.3529	1.9003	0.9947	3.0190	2.4240	2.3353	3.3504	2.5924	3.3565	2.7485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.088	N1	C2	H9	113.037
N1	C2	H10	107.454	C2	N1	H7	111.432
C2	N1	H8	110.810	C2	C3	C4	115.102
C2	C3	H11	110.674	C2	C3	H12	109.588
C3	C2	H9	109.720	C3	C2	H10	109.473
C3	C4	O5	115.684	C3	C4	O6	121.955
C4	C3	H11	107.037	C4	C3	H12	107.493
C4	O5	H13	108.554	O5	C4	O6	122.345
H7	N1	H8	107.414	H9	C2	H10	106.950
H11	C3	H12	106.552

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

using model chemistry: mPW1PW91/6-31G**

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	-0.690
2	C	-0.148
3	C	-0.360
4	C	0.604
5	O	-0.520
6	O	-0.474
7	H	0.290
8	H	0.286
9	H	0.140
10	H	0.165
11	H	0.175
12	H	0.161
13	H	0.372

	x	y	z	Total
	6.607	-1.217	0.596	6.745
CHELPG
AIM
ESP

	x	y	z
x	7.882	0.456	0.111
y	0.456	6.346	-0.015
z	0.111	-0.015	5.167

<r²>	170.139
(<r²>)^1/2	13.044

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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