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	hartrees
Energy at 0K	-322.353365
Energy at 298.15K	-322.363249
Nuclear repulsion energy	243.559553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3448	7.33
2	A	3515	3339	1.91
3	A	3144	2987	8.72
4	A	3124	2968	20.81
5	A	3082	2929	591.52
6	A	3062	2909	8.47
7	A	3045	2893	121.01
8	A	1741	1654	20.19
9	A	1731	1644	261.44
10	A	1582	1503	2.27
11	A	1548	1471	8.76
12	A	1472	1399	214.75
13	A	1456	1383	45.83
14	A	1407	1337	3.71
15	A	1355	1288	4.31
16	A	1315	1250	10.06
17	A	1237	1176	114.00
18	A	1181	1122	20.47
19	A	1099	1044	14.03
20	A	1041	989	64.73
21	A	1013	962	126.95
22	A	973	925	9.47
23	A	931	884	37.50
24	A	870	826	99.69
25	A	804	764	10.15
26	A	681	647	7.77
27	A	563	534	3.33
28	A	495	470	8.87
29	A	412	391	12.83
30	A	343	326	5.13
31	A	293	278	7.49
32	A	209	199	6.70
33	A	91	86	0.19

Atom	x (Å)	y (Å)	z (Å)
N1	1.939	0.559	0.125
C2	1.353	-0.726	-0.376
C3	0.005	-1.009	0.328
C4	-1.086	0.036	0.031
O5	-0.649	1.349	-0.027
O6	-2.288	-0.262	-0.120
H7	2.649	0.947	-0.493
H8	2.301	0.484	1.076
H9	2.030	-1.584	-0.237
H10	1.186	-0.607	-1.455
H11	-0.391	-1.982	0.014
H12	0.160	-1.055	1.419
H13	0.356	1.381	0.077

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4984	2.4976	3.0706	2.7098	4.3128	1.0186	1.0201	2.1752	2.1030	3.4494	2.7277	1.7846
C2	1.4984		1.5468	2.5872	2.9043	3.6797	2.1198	2.1143	1.1018	1.0983	2.1844	2.1799	2.3751
C3	2.4976	1.5468		1.5391	2.4722	2.4527	3.3898	2.8389	2.1802	2.1757	1.0972	1.1029	2.4286
C4	3.0706	2.5872	1.5391		1.3849	1.2480	3.8796	3.5723	3.5222	2.7892	2.1347	2.1605	1.9722
O5	2.7098	2.9043	2.4722	1.3849		2.3002	3.3545	3.2659	3.9780	3.0379	3.3416	2.9194	1.0104
O6	4.3128	3.6797	2.4527	1.2480	2.3002		5.0967	4.8006	4.5180	3.7377	2.5646	2.9981	3.1192
H7	1.0186	2.1198	3.3898	3.8796	3.3545	5.0967		1.6726	2.6183	2.3412	4.2522	3.7226	2.4025
H8	1.0201	2.1143	2.8389	3.5723	3.2659	4.8006	1.6726		2.4644	2.9728	3.8024	2.6586	2.3637
H9	2.1752	1.1018	2.1802	3.5222	3.9780	4.5180	2.6183	2.4644		1.7750	2.4668	2.5535	3.4200
H10	2.1030	1.0983	2.1757	2.7892	3.0379	3.7377	2.3412	2.9728	1.7750		2.5562	3.0838	2.6436
H11	3.4494	2.1844	1.0972	2.1347	3.3416	2.5646	4.2522	3.8024	2.4668	2.5562		1.7718	3.4463
H12	2.7277	2.1799	1.1029	2.1605	2.9194	2.9981	3.7226	2.6586	2.5535	3.0838	1.7718		2.7881
H13	1.7846	2.3751	2.4286	1.9722	1.0104	3.1192	2.4025	2.3637	3.4200	2.6436	3.4463	2.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.191	N1	C2	H9	112.659
N1	C2	H10	107.158	C2	N1	H7	113.363
C2	N1	H8	112.794	C2	C3	C4	113.939
C2	C3	H11	110.255	C2	C3	H12	109.571
C3	C2	H9	109.655	C3	C2	H10	109.512
C3	C4	O5	115.349	C3	C4	O6	122.949
C4	C3	H11	106.949	C4	C3	H12	108.600
C4	O5	H13	109.855	O5	C4	O6	121.683
H7	N1	H8	110.254	H9	C2	H10	107.567
H11	C3	H12	107.287

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

using model chemistry: MP2=FULL/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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All results from a given calculation for NH2CH2CH2COOH (β–alanine)

using model chemistry: MP2=FULL/6-31G

States and conformations

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