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	hartrees
Energy at 0K	-321.975388
Energy at 298.15K	-321.985449
Nuclear repulsion energy	248.381294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3551	3551	17.41
2	A	3435	3435	5.77
3	A	3086	3086	2.13
4	A	3049	3049	12.51
5	A	2982	2982	27.71
6	A	2978	2978	10.81
7	A	2287	2287	1023.08
8	A	1769	1769	539.94
9	A	1636	1636	74.20
10	A	1576	1576	228.58
11	A	1486	1486	7.59
12	A	1444	1444	10.68
13	A	1381	1381	16.23
14	A	1332	1332	17.54
15	A	1291	1291	48.74
16	A	1278	1278	53.85
17	A	1262	1262	81.33
18	A	1233	1233	61.99
19	A	1133	1133	12.05
20	A	1087	1087	5.25
21	A	996	996	38.41
22	A	959	959	0.89
23	A	913	913	60.37
24	A	870	870	74.12
25	A	815	815	18.01
26	A	682	682	14.48
27	A	574	574	5.25
28	A	499	499	11.98
29	A	446	446	7.02
30	A	390	390	15.26
31	A	357	357	5.42
32	A	214	214	6.07
33	A	98	98	0.46

Atom	x (Å)	y (Å)	z (Å)
N1	-1.844	-0.557	0.155
C2	-1.334	0.729	-0.353
C3	0.021	1.025	0.269
C4	1.060	-0.058	0.018
O5	0.556	-1.302	-0.066
O6	2.263	0.198	-0.070
H7	-2.579	-0.980	-0.419
H8	-2.124	-0.525	1.143
H9	-2.039	1.564	-0.177
H10	-1.219	0.623	-1.448
H11	0.431	1.973	-0.116
H12	-0.086	1.156	1.367
H13	-0.512	-1.254	0.046

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4742	2.4484	2.9496	2.5229	4.1823	1.0244	1.0269	2.1561	2.0863	3.4130	2.7370	1.5071
C2	1.4742		1.5200	2.5468	2.7892	3.6469	2.1156	2.1061	1.1073	1.1053	2.1716	2.1672	2.1834
C3	2.4484	1.5200		1.5221	2.4117	2.4139	3.3549	2.7869	2.1752	2.1554	1.1021	1.1104	2.3518
C4	2.9496	2.5468	1.5221		1.3447	1.2337	3.7793	3.4088	3.5030	2.7933	2.1307	2.1467	1.9756
O5	2.5229	2.7892	2.4117	1.3447		2.2730	3.1717	3.0411	3.8682	2.9605	3.2780	2.9170	1.0754
O6	4.1823	3.6469	2.4139	1.2337	2.2730		4.9961	4.6089	4.5148	3.7686	2.5515	2.9158	3.1351
H7	1.0244	2.1156	3.3549	3.7793	3.1717	4.9961		1.6894	2.6123	2.3405	4.2272	3.7370	2.1362
H8	1.0269	2.1061	2.7869	3.4088	3.0411	4.6089	1.6894		2.4728	2.9745	3.7882	2.6509	2.0815
H9	2.1561	1.1073	2.1752	3.5030	3.8682	4.5148	2.6123	2.4728		1.7814	2.5034	2.5220	3.2131
H10	2.0863	1.1053	2.1554	2.7933	2.9605	3.7686	2.3405	2.9745	1.7814		2.5128	3.0800	2.5004
H11	3.4130	2.1716	1.1021	2.1307	3.2780	2.5515	4.2272	3.7882	2.5034	2.5128		1.7703	3.3661
H12	2.7370	2.1672	1.1104	2.1467	2.9170	2.9158	3.7370	2.6509	2.5220	3.0800	1.7703		2.7815
H13	1.5071	2.1834	2.3518	1.9756	1.0754	3.1351	2.1362	2.0815	3.2131	2.5004	3.3661	2.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.707	N1	C2	H9	112.505
N1	C2	H10	107.094	C2	N1	H7	114.517
C2	N1	H8	113.516	C2	C3	C4	113.690
C2	C3	H11	110.821	C2	C3	H12	109.977
C3	C2	H9	110.792	C3	C2	H10	109.360
C3	C4	O5	114.408	C3	C4	O6	121.966
C4	C3	H11	107.499	C4	C3	H12	108.254
C4	O5	H13	108.933	O5	C4	O6	123.608
H7	N1	H8	110.888	H9	C2	H10	107.247
H11	C3	H12	106.289

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

using model chemistry: SVWN/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.777
2	C	-0.237
3	C	-0.409
4	C	0.414
5	O	-0.526
6	O	-0.375
7	H	0.349
8	H	0.343
9	H	0.185
10	H	0.212
11	H	0.210
12	H	0.198
13	H	0.414

	x	y	z	Total
	-7.798	1.598	0.705	7.991
CHELPG
AIM
ESP

	x	y	z
x	8.065	0.558	-0.114
y	0.558	6.357	0.049
z	-0.114	0.049	5.032

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/6-31G

States and conformations

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