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	hartrees
Energy at 0K	-323.657309
Energy at 298.15K	-323.667023
Nuclear repulsion energy	244.436730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3423	3429	1.79
2	A	3346	3351	0.12
3	A	3033	3038	12.15
4	A	3006	3011	709.43
5	A	2989	2994	26.71
6	A	2937	2941	11.89
7	A	2913	2918	101.76
8	A	1770	1773	330.84
9	A	1588	1591	16.44
10	A	1464	1466	171.56
11	A	1443	1445	10.64
12	A	1396	1398	5.49
13	A	1363	1365	14.45
14	A	1308	1310	10.20
15	A	1265	1267	1.33
16	A	1238	1240	11.40
17	A	1182	1184	91.54
18	A	1105	1106	8.99
19	A	1031	1033	6.41
20	A	993	995	8.27
21	A	976	977	66.34
22	A	920	922	0.93
23	A	890	892	21.55
24	A	829	830	42.61
25	A	778	779	11.29
26	A	668	669	8.47
27	A	552	553	1.96
28	A	477	477	8.58
29	A	396	396	10.53
30	A	322	322	7.08
31	A	288	288	10.18
32	A	202	203	3.48
33	A	91	91	0.21

Atom	x (Å)	y (Å)	z (Å)
N1	1.914	0.594	0.135
C2	1.383	-0.709	-0.362
C3	0.017	-1.007	0.297
C4	-1.097	0.035	0.024
O5	-0.686	1.332	-0.046
O6	-2.270	-0.277	-0.096
H7	2.715	0.901	-0.436
H8	2.280	0.482	1.094
H9	2.081	-1.559	-0.187
H10	1.256	-0.613	-1.461
H11	-0.368	-1.990	-0.036
H12	0.149	-1.078	1.401
H13	0.321	1.342	0.062

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4928	2.4880	3.0646	2.7091	4.2807	1.0302	1.0321	2.1836	2.1069	3.4516	2.7416	1.7613
C2	1.4928		1.5453	2.6176	2.9231	3.6883	2.0904	2.0843	1.1137	1.1097	2.1933	2.1837	2.3480
C3	2.4880	1.5453		1.5500	2.4665	2.4332	3.3843	2.8240	2.1898	2.1858	1.1063	1.1142	2.3804
C4	3.0646	2.6176	1.5500		1.3617	1.2203	3.9356	3.5705	3.5612	2.8568	2.1532	2.1647	1.9286
O5	2.7091	2.9231	2.4665	1.3617		2.2584	3.4502	3.2896	4.0038	3.0911	3.3367	2.9323	1.0133
O6	4.2807	3.6883	2.4332	1.2203	2.2584		5.1336	4.7644	4.5368	3.7963	2.5608	2.9551	3.0598
H7	1.0302	2.0904	3.3843	3.9356	3.4502	5.1336		1.6449	2.5521	2.3385	4.2443	3.7249	2.4844
H8	1.0321	2.0843	2.8240	3.5705	3.2896	4.7644	1.6449		2.4179	2.9622	3.7944	2.6593	2.3752
H9	2.1836	1.1137	2.1898	3.5612	4.0038	4.5368	2.5521	2.4179		1.7879	2.4902	2.5465	3.4018
H10	2.1069	1.1097	2.1858	2.8568	3.0911	3.7963	2.3385	2.9622	1.7879		2.5611	3.1033	2.6487
H11	3.4516	2.1933	1.1063	2.1532	3.3367	2.5608	4.2443	3.7944	2.4902	2.5611		1.7784	3.4035
H12	2.7416	2.1837	1.1142	2.1647	2.9323	2.9551	3.7249	2.6593	2.5465	3.1033	1.7784		2.7710
H13	1.7613	2.3480	2.3804	1.9286	1.0133	3.0598	2.4844	2.3752	3.4018	2.6487	3.4035	2.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.940	N1	C2	H9	113.005
N1	C2	H10	107.184	C2	N1	H7	110.550
C2	N1	H8	109.929	C2	C3	C4	115.485
C2	C3	H11	110.520	C2	C3	H12	109.310
C3	C2	H9	109.820	C3	C2	H10	109.736
C3	C4	O5	115.641	C3	C4	O6	122.432
C4	C3	H11	107.126	C4	C3	H12	107.557
C4	O5	H13	107.691	O5	C4	O6	121.914
H7	N1	H8	105.798	H9	C2	H10	107.051
H11	C3	H12	106.423

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

using model chemistry: BLYP/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	-0.141
2	C	0.037
3	C	0.012
4	C	0.086
5	O	-0.150
6	O	-0.203
7	H	0.084
8	H	0.084
9	H	0.005
10	H	0.027
11	H	0.015
12	H	0.023
13	H	0.122

	x	y	z	Total
	6.209	-1.007	0.570	6.316
CHELPG
AIM
ESP

	x	y	z
x	8.661	0.428	0.108
y	0.428	7.004	-0.017
z	0.108	-0.017	5.549

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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