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	hartrees
Energy at 0K	-323.498782
Energy at 298.15K	-323.508136
Nuclear repulsion energy	249.046885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3506	3482	7.29
2	A	3418	3395	0.13
3	A	3191	3169	319.61
4	A	3068	3046	4.53
5	A	3038	3017	23.78
6	A	2975	2954	18.80
7	A	2967	2947	6.29
8	A	1788	1775	286.85
9	A	1601	1590	28.95
10	A	1448	1438	12.90
11	A	1438	1428	4.00
12	A	1401	1391	347.58
13	A	1351	1342	11.30
14	A	1337	1328	7.43
15	A	1261	1252	3.08
16	A	1194	1186	10.98
17	A	1172	1164	20.40
18	A	1109	1101	7.59
19	A	1053	1046	39.55
20	A	985	979	1.58
21	A	923	917	59.48
22	A	903	897	31.17
23	A	832	826	91.57
24	A	777	771	4.77
25	A	713	708	4.93
26	A	558	555	2.18
27	A	511	507	0.76
28	A	393	390	5.04
29	A	351	349	14.16
30	A	282	281	13.73
31	A	265	264	13.23
32	A	227	225	0.28
33	A	68	67	1.03

Atom	x (Å)	y (Å)	z (Å)
N1	1.119	1.317	0.011
C2	1.426	-1.191	-0.243
C3	0.645	-0.035	0.378
C4	-0.868	-0.141	0.056
O5	-1.434	1.051	-0.211
O6	-1.480	-1.187	0.077
H7	1.559	1.301	-0.911
H8	1.815	1.664	0.669
H9	0.949	-2.146	0.010
H10	1.437	-1.104	-1.340
H11	0.699	-0.114	1.476
H12	2.464	-1.202	0.116
H13	-0.657	1.681	-0.167

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5396	1.4795	2.4646	2.5764	3.6094	1.0218	1.0191	3.4671	2.7906	2.0906	2.8575	1.8214
C2	2.5396		1.5269	2.5400	3.6343	2.9233	2.5840	3.0219	1.0965	1.1006	2.1550	1.0983	3.5492
C3	1.4795	1.5269		1.5496	2.4185	2.4353	2.0701	2.0835	2.1639	2.1727	1.1022	2.1769	2.2224
C4	2.4646	2.5400	1.5496		1.3468	1.2121	2.9843	3.2907	2.7057	2.8613	2.1143	3.4968	1.8485
O5	2.5764	3.6343	2.4185	1.3468		2.2569	3.0843	3.4217	3.9936	3.7632	2.9585	4.5142	1.0019
O6	3.6094	2.9233	2.4353	1.2121	2.2569		4.0502	4.3970	2.6123	3.2436	2.8031	3.9441	2.9943
H7	1.0218	2.5840	2.0701	2.9843	3.0843	4.0502		1.6415	3.6198	2.4464	2.9054	2.8530	2.3685
H8	1.0191	3.0219	2.0835	3.2907	3.4217	4.3970	1.6415		3.9618	3.4408	2.2484	2.9895	2.6096
H9	3.4671	1.0965	2.1639	2.7057	3.9936	2.6123	3.6198	3.9618		1.7731	2.5186	1.7881	4.1545
H10	2.7906	1.1006	2.1727	2.8613	3.7632	3.2436	2.4464	3.4408	1.7731		3.0749	1.7843	3.6770
H11	2.0906	2.1550	1.1022	2.1143	2.9585	2.8031	2.9054	2.2484	2.5186	3.0749		2.4799	2.7858
H12	2.8575	1.0983	2.1769	3.4968	4.5142	3.9441	2.8530	2.9895	1.7881	1.7843	2.4799		4.2584
H13	1.8214	3.5492	2.2224	1.8485	1.0019	2.9943	2.3685	2.6096	4.1545	3.6770	2.7858	4.2584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.282	N1	C3	C4	108.880
N1	C3	H11	107.243	C2	C3	C4	111.301
C2	C3	H11	109.033	C3	N1	H7	110.366
C3	N1	H8	111.672	C3	C2	H9	110.063
C3	C2	H10	110.516	C3	C2	H12	110.991
C3	C4	O5	113.042	C3	C4	O6	123.257
C4	C3	H11	104.474	C4	O5	H13	102.824
O5	C4	O6	123.678	H7	N1	H8	107.084
H9	C2	H10	107.605	H9	C2	H12	109.111
H10	C2	H12	108.470

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.284
2	C	-0.273
3	C	-0.076
4	C	0.247
5	O	-0.213
6	O	-0.272
7	H	0.136
8	H	0.139
9	H	0.116
10	H	0.090
11	H	0.102
12	H	0.091
13	H	0.197

	x	y	z	Total
	4.917	1.977	0.320	5.309
CHELPG
AIM
ESP

	x	y	z
x	8.419	0.159	0.081
y	0.159	8.618	-0.093
z	0.081	-0.093	6.198

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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