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	hartrees
Energy at 0K	-323.760965
Energy at 298.15K	-323.770544
Nuclear repulsion energy	251.093785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3639	3482	9.47
2	A	3549	3396	0.97
3	A	3495	3343	301.47
4	A	3164	3027	6.34
5	A	3130	2995	26.97
6	A	3065	2932	16.11
7	A	3056	2924	10.75
8	A	1890	1808	313.81
9	A	1668	1596	40.61
10	A	1501	1436	20.33
11	A	1491	1427	4.84
12	A	1455	1392	417.27
13	A	1409	1348	13.32
14	A	1396	1336	2.50
15	A	1321	1264	7.06
16	A	1252	1197	14.88
17	A	1227	1174	10.31
18	A	1166	1116	10.30
19	A	1106	1059	44.26
20	A	1022	978	1.07
21	A	945	904	34.76
22	A	911	871	68.56
23	A	874	836	116.34
24	A	818	783	8.84
25	A	749	717	8.09
26	A	572	547	4.64
27	A	540	516	1.16
28	A	409	391	5.12
29	A	367	351	14.79
30	A	313	300	13.53
31	A	278	266	13.41
32	A	231	221	0.31
33	A	76	73	1.10

Atom	x (Å)	y (Å)	z (Å)
N1	1.077	1.337	-0.026
C2	1.450	-1.157	-0.205
C3	0.641	-0.005	0.372
C4	-0.856	-0.159	0.053
O5	-1.469	1.002	-0.163
O6	-1.416	-1.218	0.035
H7	1.453	1.327	-0.968
H8	1.797	1.695	0.585
H9	1.008	-2.108	0.089
H10	1.450	-1.116	-1.298
H11	0.690	-0.048	1.465
H12	2.483	-1.119	0.143
H13	-0.750	1.668	-0.122

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5273	1.4660	2.4448	2.5715	3.5697	1.0134	1.0104	3.4470	2.7883	2.0716	2.8346	1.8586
C2	2.5273		1.5203	2.5254	3.6304	2.8761	2.5983	2.9798	1.0893	1.0936	2.1439	1.0917	3.5806
C3	1.4660	1.5203		1.5384	2.3988	2.4114	2.0561	2.0673	2.1526	2.1626	1.0956	2.1643	2.2311
C4	2.4448	2.5254	1.5384		1.3302	1.1983	2.9289	3.2799	2.6969	2.8392	2.0971	3.4756	1.8379
O5	2.5715	3.6304	2.3988	1.3302		2.2293	3.0478	3.4217	3.9835	3.7813	2.9012	4.4958	0.9814
O6	3.5697	2.8761	2.4114	1.1983	2.2293		3.9638	4.3717	2.5822	3.1626	2.8016	3.9019	2.9659
H7	1.0134	2.5983	2.0561	2.9289	3.0478	3.9638		1.6320	3.6214	2.4662	2.8967	2.8774	2.3833
H8	1.0104	2.9798	2.0673	3.2799	3.4217	4.3717	1.6320		3.9157	3.4019	2.2448	2.9299	2.6429
H9	3.4470	1.0893	2.1526	2.6969	3.9835	2.5822	3.6214	3.9157		1.7616	2.4975	1.7773	4.1699
H10	2.7883	1.0936	2.1626	2.8392	3.7813	3.1626	2.4662	3.4019	1.7616		3.0588	1.7737	3.7383
H11	2.0716	2.1439	1.0956	2.0971	2.9012	2.8016	2.8967	2.2448	2.4975	3.0588		2.4715	2.7453
H12	2.8346	1.0917	2.1643	3.4756	4.4958	3.9019	2.8774	2.9299	1.7773	1.7737	2.4715		4.2763
H13	1.8586	3.5806	2.2311	1.8379	0.9814	2.9659	2.3833	2.6429	4.1699	3.7383	2.7453	4.2763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.609	N1	C3	C4	108.909
N1	C3	H11	107.053	C2	C3	C4	111.308
C2	C3	H11	109.003	C3	N1	H7	110.730
C3	N1	H8	111.880	C3	C2	H9	110.057
C3	C2	H10	110.591	C3	C2	H12	110.844
C3	C4	O5	113.293	C3	C4	O6	123.077
C4	C3	H11	104.269	C4	O5	H13	104.314
O5	C4	O6	123.604	H7	N1	H8	107.497
H9	C2	H10	107.601	H9	C2	H12	109.158
H10	C2	H12	108.511

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

using model chemistry: mPW1PW91/6-311G**

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	-0.527
2	C	-0.306
3	C	-0.215
4	C	0.420
5	O	-0.306
6	O	-0.352
7	H	0.226
8	H	0.231
9	H	0.157
10	H	0.122
11	H	0.176
12	H	0.119
13	H	0.256

	x	y	z	Total
	4.931	2.170	0.329	5.397
CHELPG
AIM
ESP

	x	y	z
x	7.200	0.182	0.069
y	0.182	7.656	-0.051
z	0.069	-0.051	5.492

<r²>	160.800
(<r²>)^1/2	12.681

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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