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	hartrees
Energy at 0K	-62.855145
Energy at 298.15K	-62.865008
Nuclear repulsion energy	137.413091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3521	9.96
2	A	3556	3405	3.28
3	A	3179	3044	17.91
4	A	3147	3013	34.55
5	A	3084	2953	12.80
6	A	3066	2936	53.03
7	A	2857	2736	1022.71
8	A	1752	1677	393.59
9	A	1683	1612	78.90
10	A	1519	1455	14.53
11	A	1476	1413	47.21
12	A	1465	1403	197.70
13	A	1415	1354	14.63
14	A	1366	1308	14.48
15	A	1304	1248	5.88
16	A	1289	1235	43.73
17	A	1241	1188	103.10
18	A	1150	1101	21.31
19	A	1142	1093	144.72
20	A	1101	1054	11.40
21	A	1001	958	34.25
22	A	959	919	2.71
23	A	914	875	73.53
24	A	868	831	73.01
25	A	810	775	14.57
26	A	665	636	10.40
27	A	556	532	2.73
28	A	481	460	10.04
29	A	430	412	10.98
30	A	347	332	2.62
31	A	313	299	15.00
32	A	198	190	7.70
33	A	85	82	0.21

Atom	x (Å)	y (Å)	z (Å)
N1	1.896	0.572	0.145
C2	1.364	-0.729	-0.363
C3	-0.007	-1.037	0.290
C4	-1.084	0.044	0.025
O5	-0.605	1.327	-0.049
O6	-2.292	-0.224	-0.090
H7	2.617	0.979	-0.450
H8	2.222	0.524	1.112
H9	2.059	-1.568	-0.181
H10	1.241	-0.630	-1.452
H11	-0.403	-1.992	-0.079
H12	0.111	-1.137	1.384
H13	0.418	1.321	0.051

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4946	2.4956	3.0285	2.6195	4.2698	1.0199	1.0214	2.1706	2.1036	3.4509	2.7640	1.6595
C2	1.4946		1.5491	2.5961	2.8639	3.7012	2.1202	2.1174	1.1046	1.1006	2.1903	2.1881	2.2953
C3	2.4956	1.5491		1.5488	2.4619	2.4555	3.3902	2.8421	2.1843	2.1816	1.0984	1.1045	2.4075
C4	3.0285	2.5961	1.5488		1.3717	1.2433	3.8461	3.5127	3.5381	2.8360	2.1495	2.1610	1.9716
O5	2.6195	2.8639	2.4619	1.3717		2.2926	3.2646	3.1595	3.9363	3.0342	3.3255	2.9392	1.0278
O6	4.2698	3.7012	2.4555	1.2433	2.2926		5.0671	4.7310	4.5552	3.8090	2.5878	2.9635	3.1231
H7	1.0199	2.1202	3.3902	3.8461	3.2646	5.0671		1.6748	2.6215	2.3420	4.2525	3.7577	2.2805
H8	1.0214	2.1174	2.8421	3.5127	3.1595	4.7310	1.6748		2.4651	2.9784	3.8263	2.6997	2.2390
H9	2.1706	1.1046	2.1843	3.5381	3.9363	4.5552	2.6215	2.4651		1.7791	2.5002	2.5354	3.3304
H10	2.1036	1.1006	2.1816	2.8360	3.0342	3.8090	2.3420	2.9784	1.7791		2.5385	3.0949	2.5969
H11	3.4509	2.1903	1.0984	2.1495	3.3255	2.5878	4.2525	3.8263	2.5002	2.5385		1.7710	3.4157
H12	2.7640	2.1881	1.1045	2.1610	2.9392	2.9635	3.7577	2.6997	2.5354	3.0949	1.7710		2.8129
H13	1.6595	2.2953	2.4075	1.9716	1.0278	3.1231	2.2805	2.2390	3.3304	2.5969	3.4157	2.8129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.138	N1	C2	H9	112.389
N1	C2	H10	107.331	C2	N1	H7	113.618
C2	N1	H8	113.272	C2	C3	C4	113.863
C2	C3	H11	110.485	C2	C3	H12	109.954
C3	C2	H9	109.657	C3	C2	H10	109.676
C3	C4	O5	114.777	C3	C4	O6	122.784
C4	C3	H11	107.361	C4	C3	H12	107.891
C4	O5	H13	109.672	O5	C4	O6	122.428
H7	N1	H8	110.258	H9	C2	H10	107.565
H11	C3	H12	107.014

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

using model chemistry: B1B95/CEP-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	-0.617
2	C	-0.293
3	C	-0.151
4	C	-0.180
5	O	-0.297
6	O	-0.104
7	H	0.299
8	H	0.284
9	H	0.182
10	H	0.172
11	H	0.187
12	H	0.144
13	H	0.375

	x	y	z	Total
	7.775	-1.903	0.691	8.035
CHELPG
AIM
ESP

	x	y	z
x	8.150	0.543	0.074
y	0.543	6.266	-0.067
z	0.074	-0.067	5.017

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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