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	hartrees
Energy at 0K	-323.393347
Energy at 298.15K	-323.403127
Nuclear repulsion energy	245.981552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3470	3450	5.14
2	A	3385	3366	0.52
3	A	3061	3043	6.59
4	A	3012	2995	21.66
5	A	2962	2944	11.82
6	A	2951	2934	423.70
7	A	2926	2910	498.81
8	A	1798	1787	355.91
9	A	1580	1570	20.41
10	A	1479	1470	187.36
11	A	1434	1426	4.22
12	A	1383	1375	6.92
13	A	1359	1351	13.47
14	A	1306	1299	20.29
15	A	1261	1254	3.63
16	A	1240	1233	22.11
17	A	1204	1197	64.11
18	A	1104	1097	7.56
19	A	1057	1051	5.41
20	A	1017	1011	57.29
21	A	990	984	17.64
22	A	934	929	0.91
23	A	895	889	22.60
24	A	842	837	33.05
25	A	788	783	18.44
26	A	672	668	8.70
27	A	560	557	1.71
28	A	479	476	8.92
29	A	402	400	11.09
30	A	327	325	6.59
31	A	299	297	12.72
32	A	204	203	3.34
33	A	93	93	0.23

Atom	x (Å)	y (Å)	z (Å)
N1	1.893	0.588	0.145
C2	1.374	-0.703	-0.361
C3	0.014	-1.005	0.283
C4	-1.087	0.039	0.023
O5	-0.666	1.321	-0.057
O6	-2.262	-0.266	-0.082
H7	2.699	0.901	-0.412
H8	2.239	0.475	1.110
H9	2.073	-1.554	-0.193
H10	1.250	-0.600	-1.460
H11	-0.375	-1.982	-0.062
H12	0.138	-1.093	1.387
H13	0.345	1.313	0.053

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4804	2.4671	3.0325	2.6697	4.2478	1.0288	1.0308	2.1758	2.0974	3.4333	2.7289	1.7117
C2	1.4804		1.5349	2.5989	2.8899	3.6726	2.0809	2.0734	1.1139	1.1103	2.1868	2.1764	2.3008
C3	2.4671	1.5349		1.5401	2.4477	2.4208	3.3654	2.7973	2.1830	2.1750	1.1064	1.1143	2.3531
C4	3.0325	2.5989	1.5401		1.3515	1.2185	3.9072	3.5265	3.5452	2.8405	2.1447	2.1551	1.9169
O5	2.6697	2.8899	2.4477	1.3515		2.2511	3.4101	3.2434	3.9732	3.0546	3.3159	2.9257	1.0173
O6	4.2478	3.6726	2.4208	1.2185	2.2511		5.1072	4.7150	4.5231	3.7874	2.5505	2.9329	3.0512
H7	1.0288	2.0809	3.3654	3.9072	3.4101	5.1072		1.6454	2.5428	2.3343	4.2283	3.7109	2.4346
H8	1.0308	2.0734	2.7973	3.5265	3.2434	4.7150	1.6454		2.4167	2.9553	3.7738	2.6364	2.3253
H9	2.1758	1.1139	2.1830	3.5452	3.9732	4.5231	2.5428	2.4167		1.7864	2.4877	2.5403	3.3562
H10	2.0974	1.1103	2.1750	2.8405	3.0546	3.7874	2.3343	2.9553	1.7864		2.5499	3.0961	2.6011
H11	3.4333	2.1868	1.1064	2.1447	3.3159	2.5505	4.2283	3.7738	2.4877	2.5499		1.7762	3.3745
H12	2.7289	2.1764	1.1143	2.1551	2.9257	2.9329	3.7109	2.6364	2.5403	3.0961	1.7762		2.7588
H13	1.7117	2.3008	2.3531	1.9169	1.0173	3.0512	2.4346	2.3253	3.3562	2.6011	3.3745	2.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.796	N1	C2	H9	113.242
N1	C2	H10	107.250	C2	N1	H7	110.770
C2	N1	H8	110.015	C2	C3	C4	115.385
C2	C3	H11	110.722	C2	C3	H12	109.454
C3	C2	H9	109.983	C3	C2	H10	109.580
C3	C4	O5	115.509	C3	C4	O6	122.261
C4	C3	H11	107.131	C4	C3	H12	107.482
C4	O5	H13	107.190	O5	C4	O6	122.218
H7	N1	H8	106.045	H9	C2	H10	106.870
H11	C3	H12	106.227

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

using model chemistry: PBEPBE/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	-0.174
2	C	-0.018
3	C	-0.065
4	C	0.108
5	O	-0.161
6	O	-0.217
7	H	0.101
8	H	0.101
9	H	0.034
10	H	0.056
11	H	0.045
12	H	0.053
13	H	0.138

	x	y	z	Total
	6.328	-1.020	0.578	6.435
CHELPG
AIM
ESP

	x	y	z
x	8.602	0.405	0.089
y	0.405	6.931	-0.021
z	0.089	-0.021	5.518

<r²>	172.600
(<r²>)^1/2	13.138

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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