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	hartrees
Energy at 0K	-323.773448
Energy at 298.15K	-323.782917
HF Energy	-323.773448
Nuclear repulsion energy	250.950462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3642	3482	10.13
2	A	3570	3413	222.47
3	A	3550	3393	45.15
4	A	3167	3028	5.97
5	A	3129	2991	25.51
6	A	3074	2939	10.84
7	A	3056	2922	15.53
8	A	1884	1801	318.64
9	A	1668	1595	35.33
10	A	1501	1435	17.82
11	A	1488	1423	2.12
12	A	1449	1385	413.13
13	A	1415	1353	10.12
14	A	1400	1339	4.42
15	A	1319	1261	7.06
16	A	1256	1200	17.28
17	A	1237	1183	9.13
18	A	1168	1116	9.72
19	A	1100	1051	40.27
20	A	1024	979	0.39
21	A	948	906	27.51
22	A	888	849	78.06
23	A	857	819	105.28
24	A	815	779	6.77
25	A	750	717	8.51
26	A	576	550	3.77
27	A	538	514	1.33
28	A	414	396	4.59
29	A	366	350	12.31
30	A	289	277	13.38
31	A	282	270	14.96
32	A	188	180	0.29
33	A	61	58	0.80

Atom	x (Å)	y (Å)	z (Å)
N1	1.101	1.320	0.024
C2	1.422	-1.174	-0.251
C3	0.645	-0.029	0.380
C4	-0.859	-0.141	0.090
O5	-1.438	1.021	-0.205
O6	-1.452	-1.183	0.065
H7	1.399	1.349	-0.944
H8	1.894	1.597	0.585
H9	0.990	-2.128	0.039
H10	1.382	-1.107	-1.339
H11	0.718	-0.102	1.468
H12	2.466	-1.143	0.061
H13	-0.694	1.656	-0.236

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5295	1.4681	2.4460	2.5666	3.5754	1.0126	1.0099	3.4503	2.7979	2.0627	2.8161	1.8450
C2	2.5295		1.5210	2.5274	3.6055	2.8912	2.6162	2.9319	1.0872	1.0915	2.1448	1.0898	3.5339
C3	1.4681	1.5210		1.5359	2.4047	2.4138	2.0541	2.0603	2.1548	2.1594	1.0927	2.1587	2.2389
C4	2.4460	2.5274	1.5359		1.3315	1.1987	2.8958	3.2933	2.7150	2.8283	2.0945	3.4731	1.8341
O5	2.5666	3.6055	2.4047	1.3315		2.2206	2.9489	3.4723	3.9841	3.7102	2.9508	4.4714	0.9781
O6	3.5754	2.8912	2.4138	1.1987	2.2206		3.9434	4.3807	2.6185	3.1635	2.8006	3.9181	2.9537
H7	1.0126	2.6162	2.0541	2.8958	2.9489	3.9434		1.6257	3.6365	2.4875	2.8957	2.8907	2.2303
H8	1.0099	2.9319	2.0603	3.2933	3.4723	4.3807	1.6257		3.8717	3.3575	2.2471	2.8470	2.7162
H9	3.4503	1.0872	2.1548	2.7150	3.9841	2.6185	3.6365	3.8717		1.7601	2.4945	1.7751	4.1515
H10	2.7979	1.0915	2.1594	2.8283	3.7102	3.1635	2.4875	3.3575	1.7601		3.0551	1.7711	3.6279
H11	2.0627	2.1448	1.0927	2.0945	2.9508	2.8006	2.8957	2.2471	2.4945	3.0551		2.4743	2.8264
H12	2.8161	1.0898	2.1587	3.4731	4.4714	3.9181	2.8907	2.8470	1.7751	1.7711	2.4743		4.2320
H13	1.8450	3.5339	2.2389	1.8341	0.9781	2.9537	2.2303	2.7162	4.1515	3.6279	2.8264	4.2320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.605	N1	C3	C4	109.002
N1	C3	H11	106.400	C2	C3	C4	111.538
C2	C3	H11	109.195	C3	N1	H7	110.443
C3	N1	H8	111.148	C3	C2	H9	110.306
C3	C2	H10	110.415	C3	C2	H12	110.459
C3	C4	O5	113.804	C3	C4	O6	123.466
C4	C3	H11	104.386	C4	O5	H13	104.091
O5	C4	O6	122.634	H7	N1	H8	106.992
H9	C2	H10	107.777	H9	C2	H12	109.249
H10	C2	H12	108.571

All results from a given calculation for CH₃CH(NH₂)COOH (Alanine)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.328
2	C	-0.268
3	C	-0.061
4	C	0.290
5	O	-0.237
6	O	-0.309
7	H	0.140
8	H	0.145
9	H	0.115
10	H	0.088
11	H	0.115
12	H	0.092
13	H	0.216

	x	y	z	Total
	4.912	2.107	0.315	5.354
CHELPG
AIM
ESP

	x	y	z
x	7.814	0.179	0.065
y	0.179	8.093	-0.074
z	0.065	-0.074	5.956

<r²>	161.098
(<r²>)^1/2	12.692

All results from a given calculation for CH3CH(NH2)COOH (Alanine)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH(NH₂)COOH (Alanine)