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	hartrees
Energy at 0K	-323.679243
Energy at 298.15K	-323.688796
Nuclear repulsion energy	250.810366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3657	3480	9.38
2	A	3559	3386	0.54
3	A	3473	3305	296.86
4	A	3190	3035	5.03
5	A	3154	3001	24.13
6	A	3082	2933	15.21
7	A	3074	2925	11.47
8	A	1908	1815	288.70
9	A	1675	1594	38.96
10	A	1514	1441	20.03
11	A	1505	1432	3.50
12	A	1467	1396	439.84
13	A	1421	1352	12.19
14	A	1402	1334	3.48
15	A	1329	1264	11.71
16	A	1266	1205	11.91
17	A	1235	1175	7.03
18	A	1171	1115	9.67
19	A	1113	1059	41.46
20	A	1027	977	1.34
21	A	951	905	47.24
22	A	923	878	65.32
23	A	882	840	120.87
24	A	819	779	7.70
25	A	745	709	7.96
26	A	572	544	4.59
27	A	539	512	1.13
28	A	411	391	5.24
29	A	364	347	16.63
30	A	314	298	16.29
31	A	275	262	14.50
32	A	228	217	0.30
33	A	78	74	1.27

Atom	x (Å)	y (Å)	z (Å)
N1	1.073	1.338	-0.026
C2	1.449	-1.158	-0.206
C3	0.643	-0.005	0.374
C4	-0.855	-0.157	0.053
O5	-1.467	1.005	-0.162
O6	-1.418	-1.223	0.034
H7	1.437	1.327	-0.974
H8	1.808	1.691	0.573
H9	1.003	-2.108	0.088
H10	1.449	-1.117	-1.300
H11	0.697	-0.047	1.469
H12	2.485	-1.125	0.141
H13	-0.741	1.671	-0.116

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5305	1.4662	2.4416	2.5660	3.5730	1.0147	1.0118	3.4489	2.7906	2.0728	2.8441	1.8473
C2	2.5305		1.5217	2.5256	3.6316	2.8777	2.6005	2.9747	1.0902	1.0944	2.1460	1.0925	3.5788
C3	1.4662	1.5217		1.5399	2.4007	2.4176	2.0545	2.0669	2.1527	2.1649	1.0967	2.1680	2.2284
C4	2.4416	2.5256	1.5399		1.3315	1.2050	2.9173	3.2831	2.6943	2.8389	2.1037	3.4783	1.8390
O5	2.5660	3.6316	2.4007	1.3315		2.2373	3.0328	3.4264	3.9822	3.7818	2.9072	4.5001	0.9855
O6	3.5730	2.8777	2.4176	1.2050	2.2373		3.9580	4.3799	2.5779	3.1638	2.8126	3.9049	2.9749
H7	1.0147	2.6005	2.0545	2.9173	3.0328	3.9580		1.6317	3.6213	2.4650	2.8985	2.8903	2.3665
H8	1.0118	2.9747	2.0669	3.2831	3.4264	4.3799	1.6317		3.9133	3.3934	2.2488	2.9280	2.6415
H9	3.4489	1.0902	2.1527	2.6943	3.9822	2.5779	3.6213	3.9133		1.7627	2.4999	1.7788	4.1669
H10	2.7906	1.0944	2.1649	2.8389	3.7818	3.1638	2.4650	3.3934	1.7627		3.0617	1.7744	3.7374
H11	2.0728	2.1460	1.0967	2.1037	2.9072	2.8126	2.8985	2.2488	2.4999	3.0617		2.4741	2.7443
H12	2.8441	1.0925	2.1680	3.4783	4.5001	3.9049	2.8903	2.9280	1.7788	1.7744	2.4741		4.2769
H13	1.8473	3.5788	2.2284	1.8390	0.9855	2.9749	2.3665	2.6415	4.1669	3.7374	2.7443	4.2769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.746	N1	C3	C4	108.596
N1	C3	H11	107.066	C2	C3	C4	111.161
C2	C3	H11	109.010	C3	N1	H7	110.490
C3	N1	H8	111.728	C3	C2	H9	109.916
C3	C2	H10	110.638	C3	C2	H12	110.993
C3	C4	O5	113.258	C3	C4	O6	123.007
C4	C3	H11	104.603	C4	O5	H13	104.071
O5	C4	O6	123.708	H7	N1	H8	107.248
H9	C2	H10	107.582	H9	C2	H12	109.163
H10	C2	H12	108.465

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

using model chemistry: mPW1PW91/6-31G**

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	-0.687
2	C	-0.395
3	C	-0.117
4	C	0.635
5	O	-0.510
6	O	-0.478
7	H	0.284
8	H	0.286
9	H	0.178
10	H	0.138
11	H	0.178
12	H	0.130
13	H	0.358

	x	y	z	Total
	4.999	2.175	0.295	5.460
CHELPG
AIM
ESP

	x	y	z
x	6.774	0.294	0.103
y	0.294	7.228	-0.087
z	0.103	-0.087	5.136

<r²>	161.599
(<r²>)^1/2	12.712

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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