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	hartrees
Energy at 0K	-323.649157
Energy at 298.15K	-323.658482
Nuclear repulsion energy	247.140639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3470	3444	1.63
2	A	3382	3356	0.64
3	A	3225	3200	258.85
4	A	3072	3048	7.92
5	A	3037	3013	31.35
6	A	2973	2950	28.32
7	A	2966	2943	4.04
8	A	1789	1775	240.42
9	A	1622	1610	23.60
10	A	1477	1465	8.24
11	A	1467	1456	3.52
12	A	1404	1394	361.10
13	A	1378	1368	3.30
14	A	1353	1343	10.74
15	A	1281	1271	7.03
16	A	1191	1182	5.02
17	A	1171	1162	22.66
18	A	1102	1094	10.54
19	A	1050	1042	45.17
20	A	992	985	1.83
21	A	924	917	69.61
22	A	890	883	60.10
23	A	834	828	74.98
24	A	766	760	6.26
25	A	701	696	6.51
26	A	542	538	3.95
27	A	507	503	0.54
28	A	397	394	4.99
29	A	348	345	16.72
30	A	302	300	16.72
31	A	265	263	13.73
32	A	220	218	0.30
33	A	77	77	1.27

Atom	x (Å)	y (Å)	z (Å)
N1	1.079	1.366	-0.028
C2	1.481	-1.166	-0.207
C3	0.654	-0.007	0.380
C4	-0.866	-0.167	0.054
O5	-1.496	1.017	-0.160
O6	-1.436	-1.247	0.030
H7	1.434	1.347	-0.992
H8	1.849	1.701	0.559
H9	1.038	-2.128	0.088
H10	1.483	-1.125	-1.309
H11	0.716	-0.041	1.483
H12	2.523	-1.127	0.146
H13	-0.753	1.689	-0.105

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5700	1.4941	2.4779	2.6015	3.6269	1.0271	1.0245	3.4959	2.8292	2.0964	2.8859	1.8620
C2	2.5700		1.5400	2.5639	3.6918	2.9275	2.6337	2.9910	1.0987	1.1031	2.1691	1.1012	3.6269
C3	1.4941	1.5400		1.5627	2.4417	2.4551	2.0797	2.0925	2.1751	2.1883	1.1051	2.1916	2.2566
C4	2.4779	2.5639	1.5627		1.3585	1.2211	2.9459	3.3340	2.7335	2.8797	2.1356	3.5237	1.8666
O5	2.6015	3.6918	2.4417	1.3585		2.2729	3.0636	3.4883	4.0467	3.8445	2.9517	4.5654	1.0030
O6	3.6269	2.9275	2.4551	1.2211	2.2729		4.0015	4.4453	2.6273	3.2140	2.8630	3.9630	3.0174
H7	1.0271	2.6337	2.0797	2.9459	3.0636	4.0015		1.6437	3.6604	2.4923	2.9270	2.9324	2.3851
H8	1.0245	2.9910	2.0925	3.3340	3.4883	4.4453	1.6437		3.9425	3.4071	2.2745	2.9368	2.6848
H9	3.4959	1.0987	2.1751	2.7335	4.0467	2.6273	3.6604	3.9425		1.7766	2.5306	1.7920	4.2210
H10	2.8292	1.1031	2.1883	2.8797	3.8445	3.2140	2.4923	3.4071	1.7766		3.0912	1.7882	3.7905
H11	2.0964	2.1691	1.1051	2.1356	2.9517	2.8630	2.9270	2.2745	2.5306	3.0912		2.4964	2.7701
H12	2.8859	1.1012	2.1916	3.5237	4.5654	3.9630	2.9324	2.9368	1.7920	1.7882	2.4964		4.3274
H13	1.8620	3.6269	2.2566	1.8666	1.0030	3.0174	2.3851	2.6848	4.2210	3.7905	2.7701	4.3274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.773	N1	C3	C4	108.288
N1	C3	H11	106.566	C2	C3	C4	111.442
C2	C3	H11	109.070	C3	N1	H7	109.762
C3	N1	H8	110.991	C3	C2	H9	109.907
C3	C2	H10	110.690	C3	C2	H12	111.055
C3	C4	O5	113.228	C3	C4	O6	123.283
C4	C3	H11	105.060	C4	O5	H13	103.427
O5	C4	O6	123.461	H7	N1	H8	106.481
H9	C2	H10	107.584	H9	C2	H12	109.087
H10	C2	H12	108.431

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

using model chemistry: BLYP/6-31G**

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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Number	Element	Mulliken
1	N	-0.594
2	C	-0.281
3	C	-0.031
4	C	0.554
5	O	-0.457
6	O	-0.440
7	H	0.246
8	H	0.245
9	H	0.134
10	H	0.098
11	H	0.123
12	H	0.086
13	H	0.318

	x	y	z	Total
	4.802	2.054	0.255	5.229
CHELPG
AIM
ESP

	x	y	z
x	7.277	0.298	0.134
y	0.298	7.671	-0.097
z	0.134	-0.097	5.309

<r²>	166.154
(<r²>)^1/2	12.890

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

using model chemistry: BLYP/6-31G**

States and conformations

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