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	hartrees
Energy at 0K	-323.767183
Energy at 298.15K	-323.776709
Nuclear repulsion energy	249.419205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3547	3441	4.57
2	A	3464	3360	2.02
3	A	3414	3311	282.28
4	A	3140	3046	6.48
5	A	3103	3010	27.20
6	A	3034	2943	27.94
7	A	3030	2939	2.42
8	A	1862	1806	282.26
9	A	1639	1590	26.48
10	A	1471	1427	29.53
11	A	1460	1416	4.00
12	A	1447	1403	379.43
13	A	1390	1349	10.55
14	A	1379	1338	1.91
15	A	1314	1275	8.85
16	A	1233	1196	15.70
17	A	1211	1174	10.00
18	A	1147	1113	8.73
19	A	1099	1066	48.26
20	A	1012	982	1.24
21	A	939	910	49.17
22	A	895	868	52.10
23	A	869	843	87.80
24	A	804	780	9.72
25	A	736	714	6.73
26	A	561	544	4.51
27	A	532	516	0.54
28	A	409	397	4.97
29	A	365	354	17.59
30	A	306	297	13.84
31	A	277	269	13.44
32	A	225	218	0.30
33	A	82	80	1.26

Atom	x (Å)	y (Å)	z (Å)
N1	1.054	1.365	-0.047
C2	1.482	-1.142	-0.184
C3	0.646	0.010	0.372
C4	-0.855	-0.173	0.052
O5	-1.504	0.986	-0.132
O6	-1.397	-1.251	0.006
H7	1.378	1.347	-1.018
H8	1.844	1.698	0.507
H9	1.059	-2.104	0.137
H10	1.479	-1.129	-1.287
H11	0.699	-0.009	1.476
H12	2.526	-1.075	0.162
H13	-0.792	1.671	-0.083

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5474	1.4762	2.4538	2.5879	3.5855	1.0237	1.0205	3.4743	2.8180	2.0818	2.8568	1.8714
C2	2.5474		1.5280	2.5411	3.6678	2.8879	2.6271	2.9453	1.0990	1.1035	2.1573	1.1014	3.6188
C3	1.4762	1.5280		1.5460	2.4154	2.4289	2.0629	2.0741	2.1666	2.1782	1.1053	2.1797	2.2441
C4	2.4538	2.5411	1.5460		1.3417	1.2071	2.9055	3.3153	2.7198	2.8558	2.1141	3.5004	1.8504
O5	2.5879	3.6678	2.4154	1.3417		2.2437	3.0370	3.4823	4.0239	3.8355	2.9038	4.5359	0.9897
O6	3.5855	2.8879	2.4289	1.2071	2.2437		3.9369	4.4102	2.6033	3.1563	2.8456	3.9300	2.9853
H7	1.0237	2.6271	2.0629	2.9055	3.0370	3.9369		1.6330	3.6531	2.4927	2.9187	2.9279	2.3847
H8	1.0205	2.9453	2.0741	3.3153	3.4823	4.4102	1.6330		3.9001	3.3685	2.2720	2.8758	2.7010
H9	3.4743	1.0990	2.1666	2.7198	4.0239	2.6033	3.6531	3.9001		1.7763	2.5128	1.7926	4.2102
H10	2.8180	1.1035	2.1782	2.8558	3.8355	3.1563	2.4927	3.3685	1.7763		3.0823	1.7887	3.8011
H11	2.0818	2.1573	1.1053	2.1141	2.9038	2.8456	2.9187	2.2720	2.5128	3.0823		2.4897	2.7343
H12	2.8568	1.1014	2.1797	3.5004	4.5359	3.9300	2.9279	2.8758	1.7926	1.7887	2.4897		4.3132
H13	1.8714	3.6188	2.2441	1.8504	0.9897	2.9853	2.3847	2.7010	4.2102	3.8011	2.7343	4.3132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.963	N1	C3	C4	108.546
N1	C3	H11	106.611	C2	C3	C4	111.506
C2	C3	H11	108.958	C3	N1	H7	109.891
C3	N1	H8	111.026	C3	C2	H9	110.053
C3	C2	H10	110.704	C3	C2	H12	110.941
C3	C4	O5	113.348	C3	C4	O6	123.358
C4	C3	H11	104.536	C4	O5	H13	104.044
O5	C4	O6	123.268	H7	N1	H8	106.037
H9	C2	H10	107.509	H9	C2	H12	109.107
H10	C2	H12	108.438

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

using model chemistry: B3LYP/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	-0.177
2	C	0.033
3	C	-0.105
4	C	0.185
5	O	-0.156
6	O	-0.232
7	H	0.090
8	H	0.092
9	H	0.047
10	H	0.022
11	H	0.047
12	H	0.010
13	H	0.143

	x	y	z	Total
	4.651	2.203	0.257	5.153
CHELPG
AIM
ESP

	x	y	z
x	7.123	0.186	0.092
y	0.186	7.539	-0.055
z	0.092	-0.055	5.347

<r²>	163.354
(<r²>)^1/2	12.781

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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