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	hartrees
Energy at 0K	-323.885039
Energy at 298.15K	-323.894437
HF Energy	-323.885039
Nuclear repulsion energy	249.863301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3591	3474	11.65
2	A	3508	3394	1.17
3	A	3465	3352	269.15
4	A	3127	3025	6.13
5	A	3091	2991	25.38
6	A	3040	2941	14.84
7	A	3029	2930	10.34
8	A	1829	1770	330.41
9	A	1657	1604	29.93
10	A	1501	1453	9.48
11	A	1492	1443	3.13
12	A	1411	1366	84.48
13	A	1404	1359	300.94
14	A	1389	1344	10.49
15	A	1312	1269	8.76
16	A	1233	1193	10.80
17	A	1208	1168	23.13
18	A	1142	1105	12.33
19	A	1072	1037	40.67
20	A	1019	986	0.63
21	A	936	906	36.09
22	A	870	842	65.80
23	A	840	813	102.99
24	A	801	775	6.01
25	A	736	713	8.79
26	A	570	551	3.61
27	A	528	510	1.46
28	A	406	393	3.71
29	A	350	339	10.84
30	A	275	266	12.56
31	A	263	255	16.00
32	A	227	220	0.45
33	A	53	51	0.81

Atom	x (Å)	y (Å)	z (Å)
N1	1.080	1.353	-0.030
C2	1.473	-1.148	-0.196
C3	0.645	0.006	0.369
C4	-0.856	-0.169	0.059
O5	-1.504	0.983	-0.142
O6	-1.404	-1.235	0.018
H7	1.355	1.378	-1.006
H8	1.868	1.674	0.516
H9	1.085	-2.105	0.145
H10	1.441	-1.145	-1.287
H11	0.699	-0.025	1.461
H12	2.513	-1.054	0.118
H13	-0.836	1.692	-0.123

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5371	1.4711	2.4645	2.6131	3.5881	1.0134	1.0109	3.4627	2.8191	2.0660	2.8052	1.9482
C2	2.5371		1.5280	2.5391	3.6617	2.8861	2.6551	2.9372	1.0874	1.0914	2.1460	1.0903	3.6605
C3	1.4711	1.5280		1.5429	2.4160	2.4215	2.0678	2.0738	2.1679	2.1673	1.0937	2.1617	2.2975
C4	2.4645	2.5391	1.5429		1.3372	1.1998	2.9008	3.3206	2.7433	2.8350	2.0986	3.4835	1.8695
O5	2.6131	3.6617	2.4160	1.3372		2.2268	3.0128	3.5045	4.0407	3.8093	2.9050	4.5115	0.9738
O6	3.5881	2.8861	2.4215	1.1998	2.2268		3.9357	4.4069	2.6401	3.1309	2.8231	3.9221	2.9850
H7	1.0134	2.6551	2.0678	2.9008	3.0128	3.9357		1.6325	3.6781	2.5397	2.9124	2.9188	2.3828
H8	1.0109	2.9372	2.0738	3.3206	3.5045	4.4069	1.6325		3.8773	3.3732	2.2688	2.8316	2.7786
H9	3.4627	1.0874	2.1679	2.7433	4.0407	2.6401	3.6781	3.8773		1.7603	2.4917	1.7724	4.2637
H10	2.8191	1.0914	2.1673	2.8350	3.8093	3.1309	2.5397	3.3732	1.7603		3.0584	1.7700	3.8186
H11	2.0660	2.1460	1.0937	2.0986	2.9050	2.8231	2.9124	2.2688	2.4917	3.0584		2.4800	2.7949
H12	2.8052	1.0903	2.1617	3.4835	4.5115	3.9221	2.9188	2.8316	1.7724	1.7700	2.4800		4.3372
H13	1.9482	3.6605	2.2975	1.8695	0.9738	2.9850	2.3828	2.7786	4.2637	3.8186	2.7949	4.3372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.537	N1	C3	C4	109.684
N1	C3	H11	106.391	C2	C3	C4	111.547
C2	C3	H11	108.744	C3	N1	H7	111.334
C3	N1	H8	112.008	C3	C2	H9	110.846
C3	C2	H10	110.559	C3	C2	H12	110.178
C3	C4	O5	113.848	C3	C4	O6	123.499
C4	C3	H11	104.186	C4	O5	H13	106.931
O5	C4	O6	122.645	H7	N1	H8	107.500
H9	C2	H10	107.782	H9	C2	H12	108.959
H10	C2	H12	108.442

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

using model chemistry: B3LYPultrafine/aug-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	-0.405
2	C	-0.670
3	C	0.544
4	C	0.512
5	O	-0.432
6	O	-0.653
7	H	0.045
8	H	0.018
9	H	0.209
10	H	0.218
11	H	0.232
12	H	0.182
13	H	0.199

	x	y	z	Total
	5.016	1.986	0.338	5.405
CHELPG
AIM
ESP

	x	y	z
x	8.822	0.164	0.059
y	0.164	9.030	-0.100
z	0.059	-0.100	6.630

<r²>	162.917
(<r²>)^1/2	12.764

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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