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	hartrees
Energy at 0K	-323.427665
Energy at 298.15K	-323.436922
Nuclear repulsion energy	248.301671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3509	3487	9.87
2	A	3415	3395	0.17
3	A	3150	3131	355.91
4	A	3083	3064	3.34
5	A	3053	3034	22.93
6	A	2988	2970	10.92
7	A	2972	2954	14.18
8	A	1771	1760	317.21
9	A	1587	1578	28.92
10	A	1424	1415	21.25
11	A	1416	1407	2.69
12	A	1396	1388	324.22
13	A	1335	1327	15.65
14	A	1321	1313	4.96
15	A	1246	1238	2.78
16	A	1192	1185	17.88
17	A	1166	1159	19.65
18	A	1109	1103	8.09
19	A	1045	1039	35.06
20	A	979	973	1.91
21	A	930	924	58.48
22	A	902	897	24.20
23	A	830	825	90.50
24	A	776	772	4.02
25	A	706	702	4.96
26	A	562	558	1.65
27	A	508	505	1.18
28	A	392	389	4.43
29	A	345	342	13.63
30	A	267	266	12.19
31	A	257	255	14.72
32	A	217	216	0.23
33	A	48	48	1.03

Atom	x (Å)	y (Å)	z (Å)
N1	1.140	1.299	0.036
C2	1.409	-1.209	-0.271
C3	0.644	-0.054	0.383
C4	-0.870	-0.128	0.060
O5	-1.408	1.072	-0.250
O6	-1.516	-1.162	0.108
H7	1.654	1.283	-0.851
H8	1.780	1.666	0.745
H9	0.925	-2.170	-0.027
H10	1.406	-1.099	-1.373
H11	0.701	-0.160	1.485
H12	2.457	-1.232	0.079
H13	-0.612	1.686	-0.212

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5407	1.4829	2.4660	2.5743	3.6219	1.0254	1.0229	3.4764	2.7940	2.1030	2.8536	1.8112
C2	2.5407		1.5309	2.5437	3.6239	2.9492	2.5699	3.0709	1.1033	1.1074	2.1641	1.1052	3.5303
C3	1.4829	1.5309		1.5505	2.4249	2.4430	2.0811	2.0927	2.1731	2.1803	1.1088	2.1830	2.2272
C4	2.4660	2.5437	1.5505		1.3508	1.2197	3.0319	3.2730	2.7201	2.8593	2.1220	3.5057	1.8527
O5	2.5743	3.6239	2.4249	1.3508		2.2649	3.1272	3.3919	3.9999	3.7269	2.9960	4.5113	1.0064
O6	3.6219	2.9492	2.4430	1.2197	2.2649		4.1163	4.3891	2.6441	3.2760	2.7957	3.9734	3.0053
H7	1.0254	2.5699	2.0811	3.0319	3.1272	4.1163		1.6468	3.6238	2.4508	2.9068	2.7992	2.3880
H8	1.0229	3.0709	2.0927	3.2730	3.3919	4.3891	1.6468		4.0048	3.5026	2.2459	3.0494	2.5762
H9	3.4764	1.1033	2.1731	2.7201	3.9999	2.6441	3.6238	4.0048		1.7855	2.5253	1.7993	4.1549
H10	2.7940	1.1074	2.1803	2.8593	3.7269	3.2760	2.4508	3.5026	1.7855		3.0896	1.7969	3.6295
H11	2.1030	2.1641	1.1088	2.1220	2.9960	2.7957	2.9068	2.2459	2.5253	3.0896		2.4921	2.8306
H12	2.8536	1.1052	2.1830	3.5057	4.5113	3.9734	2.7992	3.0494	1.7993	1.7969	2.4921		4.2445
H13	1.8112	3.5303	2.2272	1.8527	1.0064	3.0053	2.3880	2.5762	4.1549	3.6295	2.8306	4.2445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.914	N1	C3	C4	108.753
N1	C3	H11	107.601	C2	C3	C4	111.275
C2	C3	H11	109.090	C3	N1	H7	110.820
C3	N1	H8	111.955	C3	C2	H9	110.106
C3	C2	H10	110.431	C3	C2	H12	110.773
C3	C4	O5	113.214	C3	C4	O6	123.299
C4	C3	H11	104.647	C4	O5	H13	102.640
O5	C4	O6	123.470	H7	N1	H8	107.026
H9	C2	H10	107.735	H9	C2	H12	109.120
H10	C2	H12	108.604

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

using model chemistry: PBEPBE/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	-0.303
2	C	0.854
3	C	0.074
4	C	0.799
5	O	-0.434
6	O	-0.557
7	H	0.045
8	H	0.023
9	H	-0.194
10	H	-0.144
11	H	-0.200
12	H	-0.189
13	H	0.226

	x	y	z	Total
	5.164	1.865	0.388	5.504
CHELPG
AIM
ESP

	x	y	z
x	9.458	0.196	0.088
y	0.196	9.519	-0.126
z	0.088	-0.126	6.923

<r²>	165.556
(<r²>)^1/2	12.867

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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