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	hartrees
Energy at 0K	-320.070274
Energy at 298.15K	-320.080055
Nuclear repulsion energy	250.644998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3770	3403	11.80
2	A	3714	3352	220.50
3	A	3670	3312	13.44
4	A	3307	2985	5.19
5	A	3267	2949	27.87
6	A	3231	2916	7.40
7	A	3208	2895	15.88
8	A	1992	1798	282.21
9	A	1844	1664	46.44
10	A	1668	1505	9.11
11	A	1663	1501	6.13
12	A	1578	1425	14.94
13	A	1517	1370	9.08
14	A	1474	1330	368.03
15	A	1440	1300	180.47
16	A	1341	1211	7.62
17	A	1311	1183	11.72
18	A	1256	1134	32.50
19	A	1150	1038	34.46
20	A	1112	1004	0.76
21	A	1012	914	64.28
22	A	907	819	155.35
23	A	864	780	207.22
24	A	856	772	4.37
25	A	782	706	15.76
26	A	591	533	8.00
27	A	573	517	1.88
28	A	430	388	4.32
29	A	388	350	13.06
30	A	317	286	12.45
31	A	304	275	18.41
32	A	247	223	0.47
33	A	76	68	1.42

Atom	x (Å)	y (Å)	z (Å)
N1	1.045	1.363	-0.060
C2	1.471	-1.138	-0.188
C3	0.645	0.014	0.391
C4	-0.839	-0.181	0.058
O5	-1.502	0.969	-0.130
O6	-1.361	-1.261	0.002
H7	1.350	1.381	-1.019
H8	1.719	1.809	0.535
H9	1.055	-2.081	0.136
H10	1.443	-1.113	-1.272
H11	0.715	0.002	1.473
H12	2.502	-1.070	0.136
H13	-0.863	1.707	-0.115

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5403	1.4771	2.4385	2.5780	3.5604	1.0066	1.0039	3.4497	2.7851	2.0762	2.8425	1.9401
C2	2.5403		1.5312	2.5126	3.6442	2.8409	2.6559	3.0449	1.0803	1.0846	2.1513	1.0831	3.6816
C3	1.4771	1.5312		1.5334	2.4064	2.4085	2.0863	2.0964	2.1503	2.1610	1.0845	2.1653	2.3235
C4	2.4385	2.5126	1.5334		1.3401	1.2010	2.8969	3.2755	2.6841	2.8007	2.1096	3.4584	1.8964
O5	2.5780	3.6442	2.4064	1.3401		2.2383	3.0156	3.3940	3.9887	3.7828	2.9012	4.5009	0.9764
O6	3.5604	2.8409	2.4085	1.2010	2.2383		3.9209	4.3810	2.5546	3.0830	2.8402	3.8701	3.0123
H7	1.0066	2.6559	2.0863	2.8969	3.0156	3.9209		1.6541	3.6619	2.5088	2.9180	2.9445	2.4134
H8	1.0039	3.0449	2.0964	3.2755	3.3940	4.3810	1.6541		3.9668	3.4469	2.2696	3.0102	2.6646
H9	3.4497	1.0803	2.1503	2.6841	3.9887	2.5546	3.6619	3.9668		1.7516	2.4985	1.7658	4.2541
H10	2.7851	1.0846	2.1610	2.8007	3.7828	3.0830	2.5088	3.4469	1.7516		3.0502	1.7626	3.8228
H11	2.0762	2.1513	1.0845	2.1096	2.9012	2.8402	2.9180	2.2696	2.4985	3.0502		2.4754	2.8144
H12	2.8425	1.0831	2.1653	3.4584	4.5009	3.8701	2.9445	3.0102	1.7658	1.7626	2.4754		4.3709
H13	1.9401	3.6816	2.3235	1.8964	0.9764	3.0123	2.4134	2.6646	4.2541	3.8228	2.8144	4.3709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.213	N1	C3	C4	108.177
N1	C3	H11	107.299	C2	C3	C4	110.146
C2	C3	H11	109.476	C3	N1	H7	112.916
C3	N1	H8	113.985	C3	C2	H9	109.645
C3	C2	H10	110.240	C3	C2	H12	110.665
C3	C4	O5	113.571	C3	C4	O6	123.022
C4	C3	H11	106.110	C4	O5	H13	108.881
O5	C4	O6	123.386	H7	N1	H8	110.725
H9	C2	H10	108.019	H9	C2	H12	109.415
H10	C2	H12	108.806

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

using model chemistry: HF/3-21G*

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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Number	Element	Mulliken
1	N	-0.824
2	C	-0.578
3	C	-0.230
4	C	0.939
5	O	-0.737
6	O	-0.606
7	H	0.323
8	H	0.327
9	H	0.252
10	H	0.211
11	H	0.277
12	H	0.205
13	H	0.441

	x	y	z	Total
	5.511	2.484	0.478	6.064
CHELPG
AIM
ESP

	x	y	z
x	5.329	0.471	0.112
y	0.471	6.300	-0.027
z	0.112	-0.027	4.346

<r²>	161.961
(<r²>)^1/2	12.726

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

using model chemistry: HF/3-21G*

States and conformations

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