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	hartrees
Energy at 0K	-321.957467
Energy at 298.15K	-321.967076
Nuclear repulsion energy	248.450949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3508	3375	5.52
2	A	3411	3281	0.66
3	A	3149	3029	5.09
4	A	3121	3002	24.37
5	A	3077	2960	9.03
6	A	3056	2939	13.40
7	A	2829	2722	333.66
8	A	1808	1740	270.90
9	A	1707	1643	36.83
10	A	1566	1507	10.01
11	A	1556	1496	9.51
12	A	1477	1421	411.92
13	A	1455	1399	9.10
14	A	1394	1341	19.41
15	A	1334	1284	5.18
16	A	1246	1199	2.24
17	A	1196	1150	27.50
18	A	1145	1102	27.58
19	A	1087	1046	68.32
20	A	1065	1025	58.89
21	A	1036	997	10.96
22	A	950	914	50.99
23	A	831	800	110.58
24	A	781	751	8.37
25	A	724	697	3.42
26	A	576	554	1.66
27	A	525	505	0.31
28	A	416	400	15.05
29	A	377	363	13.63
30	A	334	321	14.17
31	A	278	267	12.99
32	A	241	232	0.86
33	A	86	83	2.20

Atom	x (Å)	y (Å)	z (Å)
N1	1.105	1.318	-0.020
C2	1.400	-1.226	-0.229
C3	0.653	-0.046	0.402
C4	-0.866	-0.137	0.062
O5	-1.391	1.087	-0.185
O6	-1.485	-1.195	0.046
H7	1.502	1.306	-0.967
H8	1.772	1.743	0.629
H9	0.853	-2.142	0.012
H10	1.418	-1.124	-1.320
H11	0.733	-0.095	1.494
H12	2.427	-1.300	0.141
H13	-0.551	1.699	-0.149

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5703	1.4982	2.4521	2.5125	3.6100	1.0258	1.0229	3.4698	2.7844	2.1048	2.9377	1.7040
C2	2.5703		1.5326	2.5304	3.6254	2.8982	2.6399	3.1134	1.0931	1.0966	2.1664	1.0941	3.5166
C3	1.4982	1.5326		1.5588	2.4094	2.4530	2.1025	2.1223	2.1414	2.1708	1.0964	2.1884	2.1897
C4	2.4521	2.5304	1.5588		1.3553	1.2253	2.9577	3.2885	2.6411	2.8461	2.1463	3.4930	1.8750
O5	2.5125	3.6254	2.4094	1.3553		2.2955	3.0045	3.3308	3.9374	3.7508	2.9539	4.5148	1.0399
O6	3.6100	2.8982	2.4530	1.2253	2.2955		4.0251	4.4247	2.5232	3.2094	2.8680	3.9148	3.0468
H7	1.0258	2.6399	2.1025	2.9577	3.0045	4.0251		1.6765	3.6425	2.4572	2.9341	2.9792	2.2438
H8	1.0229	3.1134	2.1223	3.2885	3.3308	4.4247	1.6765		4.0398	3.4853	2.2815	3.1515	2.4494
H9	3.4698	1.0931	2.1414	2.6411	3.9374	2.5232	3.6425	4.0398		1.7692	2.5302	1.7894	4.0924
H10	2.7844	1.0966	2.1708	2.8461	3.7508	3.2094	2.4572	3.4853	1.7692		3.0739	1.7843	3.6353
H11	2.1048	2.1664	1.0964	2.1463	2.9539	2.8680	2.9341	2.2815	2.5302	3.0739		2.4810	2.7499
H12	2.9377	1.0941	2.1884	3.4930	4.5148	3.9148	2.9792	3.1515	1.7894	1.7843	2.4810		4.2360
H13	1.7040	3.5166	2.1897	1.8750	1.0399	3.0468	2.2438	2.4494	4.0924	3.6353	2.7499	4.2360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	116.002	N1	C3	C4	106.650
N1	C3	H11	107.418	C2	C3	C4	109.875
C2	C3	H11	109.875	C3	N1	H7	111.447
C3	N1	H8	113.324	C3	C2	H9	108.119
C3	C2	H10	110.214	C3	C2	H12	111.759
C3	C4	O5	111.349	C3	C4	O6	123.098
C4	C3	H11	106.569	C4	O5	H13	102.234
O5	C4	O6	125.545	H7	N1	H8	109.840
H9	C2	H10	107.799	H9	C2	H12	109.793
H10	C2	H12	109.072

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

using model chemistry: B3LYP/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	-0.692
2	C	-0.551
3	C	-0.216
4	C	0.691
5	O	-0.577
6	O	-0.491
7	H	0.298
8	H	0.299
9	H	0.235
10	H	0.194
11	H	0.245
12	H	0.189
13	H	0.378

	x	y	z	Total
	5.656	2.003	0.420	6.015
CHELPG
AIM
ESP

	x	y	z
x	6.106	0.436	0.130
y	0.436	6.738	-0.098
z	0.130	-0.098	4.540

<r²>	163.963
(<r²>)^1/2	12.805

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

using model chemistry: B3LYP/3-21G*

States and conformations

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