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	hartrees
Energy at 0K	-323.800910
Energy at 298.15K	-323.810291
Nuclear repulsion energy	249.129121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3588	3482	10.53
2	A	3499	3395	0.60
3	A	3445	3343	280.33
4	A	3141	3048	6.78
5	A	3105	3014	26.46
6	A	3051	2961	11.83
7	A	3035	2945	14.46
8	A	1824	1770	322.45
9	A	1643	1595	30.29
10	A	1475	1431	13.11
11	A	1467	1423	2.47
12	A	1415	1373	377.24
13	A	1390	1349	7.55
14	A	1374	1334	5.93
15	A	1300	1261	7.85
16	A	1227	1191	15.69
17	A	1206	1170	16.68
18	A	1141	1107	10.65
19	A	1075	1043	41.11
20	A	1011	981	0.53
21	A	932	904	33.51
22	A	884	858	63.98
23	A	846	821	102.39
24	A	800	777	5.50
25	A	731	709	8.23
26	A	566	549	3.37
27	A	527	511	1.71
28	A	404	392	3.88
29	A	347	336	10.48
30	A	274	266	11.64
31	A	265	257	18.06
32	A	221	214	0.28
33	A	55	53	0.91

Atom	x (Å)	y (Å)	z (Å)
N1	1.124	1.317	0.017
C2	1.431	-1.184	-0.251
C3	0.644	-0.032	0.378
C4	-0.863	-0.142	0.058
O5	-1.450	1.034	-0.220
O6	-1.471	-1.187	0.086
H7	1.582	1.315	-0.892
H8	1.793	1.676	0.690
H9	0.982	-2.146	0.021
H10	1.419	-1.105	-1.348
H11	0.700	-0.117	1.474
H12	2.475	-1.166	0.089
H13	-0.720	1.695	-0.190

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5348	1.4772	2.4661	2.6009	3.6069	1.0176	1.0152	3.4663	2.7958	2.0883	2.8279	1.8934
C2	2.5348		1.5305	2.5389	3.6366	2.9212	2.5848	3.0333	1.0957	1.1001	2.1563	1.0982	3.5946
C3	1.4772	1.5305		1.5450	2.4254	2.4272	2.0753	2.0824	2.1701	2.1750	1.1008	2.1725	2.2731
C4	2.4661	2.5389	1.5450		1.3437	1.2089	3.0009	3.2808	2.7241	2.8488	2.1095	3.4918	1.8596
O5	2.6009	3.6366	2.4254	1.3437		2.2421	3.1184	3.4300	4.0107	3.7524	2.9702	4.5104	0.9860
O6	3.6069	2.9212	2.4272	1.2089	2.2421		4.0663	4.3836	2.6340	3.2275	2.7898	3.9456	2.9912
H7	1.0176	2.5848	2.0753	3.0009	3.1184	4.0663		1.6371	3.6294	2.4676	2.9029	2.8135	2.4358
H8	1.0152	3.0333	2.0824	3.2808	3.4300	4.3836	1.6371		3.9643	3.4683	2.2415	2.9838	2.6630
H9	3.4663	1.0957	2.1701	2.7241	4.0107	2.6340	3.6294	3.9643		1.7751	2.5114	1.7874	4.2064
H10	2.7958	1.1001	2.1750	2.8488	3.7524	3.2275	2.4676	3.4683	1.7751		3.0754	1.7845	3.7087
H11	2.0883	2.1563	1.1008	2.1095	2.9702	2.7898	2.9029	2.2415	2.5114	3.0754		2.4834	2.8409
H12	2.8279	1.0982	2.1725	3.4918	4.5104	3.9456	2.8135	2.9838	1.7874	1.7845	2.4834		4.2975
H13	1.8934	3.5946	2.2731	1.8596	0.9860	2.9912	2.4358	2.6630	4.2064	3.7087	2.8409	4.2975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.858	N1	C3	C4	109.352
N1	C3	H11	107.300	C2	C3	C4	111.282
C2	C3	H11	108.971	C3	N1	H7	111.245
C3	N1	H8	112.008	C3	C2	H9	110.354
C3	C2	H10	110.478	C3	C2	H12	110.394
C3	C4	O5	114.018	C3	C4	O6	123.155
C4	C3	H11	104.486	C4	O5	H13	104.877
O5	C4	O6	122.805	H7	N1	H8	107.281
H9	C2	H10	107.887	H9	C2	H12	109.123
H10	C2	H12	108.541

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	-0.201
2	C	1.101
3	C	0.197
4	C	0.715
5	O	-0.410
6	O	-0.541
7	H	-0.005
8	H	-0.016
9	H	-0.259
10	H	-0.221
11	H	-0.282
12	H	-0.255
13	H	0.177

	x	y	z	Total
	5.067	2.011	0.358	5.463
CHELPG
AIM
ESP

	x	y	z
x	8.882	0.179	0.065
y	0.179	9.090	-0.094
z	0.065	-0.094	6.651

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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