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	hartrees
Energy at 0K	-321.881357
Energy at 298.15K	-321.891040
Nuclear repulsion energy	249.729963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3574	3411	12.33
2	A	3471	3313	3.00
3	A	3180	3035	3.79
4	A	3154	3011	19.19
5	A	3106	2965	6.74
6	A	3078	2939	12.83
7	A	2807	2680	377.64
8	A	1839	1755	298.36
9	A	1714	1636	47.46
10	A	1567	1496	14.23
11	A	1555	1485	11.80
12	A	1502	1434	451.87
13	A	1457	1391	16.36
14	A	1399	1335	17.37
15	A	1336	1275	5.15
16	A	1259	1201	3.61
17	A	1217	1162	31.96
18	A	1164	1111	24.07
19	A	1122	1072	94.67
20	A	1092	1042	44.40
21	A	1042	995	2.52
22	A	960	917	46.16
23	A	850	812	122.04
24	A	796	760	8.84
25	A	737	703	3.38
26	A	590	563	1.27
27	A	532	507	0.45
28	A	429	409	20.58
29	A	383	365	9.49
30	A	333	318	14.01
31	A	277	265	12.60
32	A	244	233	0.93
33	A	80	76	2.41

Atom	x (Å)	y (Å)	z (Å)
N1	1.115	1.294	-0.010
C2	1.371	-1.236	-0.239
C3	0.648	-0.058	0.404
C4	-0.865	-0.124	0.063
O5	-1.355	1.102	-0.201
O6	-1.501	-1.167	0.058
H7	1.536	1.279	-0.942
H8	1.752	1.729	0.658
H9	0.818	-2.147	0.001
H10	1.376	-1.128	-1.329
H11	0.726	-0.121	1.496
H12	2.401	-1.325	0.118
H13	-0.493	1.688	-0.165

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5532	1.4889	2.4359	2.4847	3.5927	1.0227	1.0198	3.4536	2.7701	2.1020	2.9199	1.6637
C2	2.5532		1.5250	2.5157	3.5919	2.8889	2.6171	3.1214	1.0926	1.0958	2.1609	1.0934	3.4694
C3	1.4889	1.5250		1.5516	2.3920	2.4431	2.0950	2.1159	2.1343	2.1635	1.0960	2.1820	2.1624
C4	2.4359	2.5157	1.5516		1.3463	1.2226	2.9566	3.2605	2.6322	2.8230	2.1405	3.4800	1.8636
O5	2.4847	3.5919	2.3920	1.3463		2.2888	2.9897	3.2831	3.9139	3.7022	2.9499	4.4830	1.0424
O6	3.5927	2.8889	2.4431	1.2226	2.2888		4.0265	4.3966	2.5183	3.1952	2.8497	3.9061	3.0364
H7	1.0227	2.6171	2.0950	2.9566	2.9897	4.0265		1.6751	3.6258	2.4434	2.9253	2.9413	2.2115
H8	1.0198	3.1214	2.1159	3.2605	3.2831	4.3966	1.6751		4.0408	3.5002	2.2755	3.1686	2.3914
H9	3.4536	1.0926	2.1343	2.6322	3.9139	2.5183	3.6258	4.0408		1.7671	2.5190	1.7879	4.0568
H10	2.7701	1.0958	2.1635	2.8230	3.7022	3.1952	2.4434	3.5002	1.7671		3.0688	1.7840	3.5755
H11	2.1020	2.1609	1.0960	2.1405	2.9499	2.8497	2.9253	2.2755	2.5190	3.0688		2.4807	2.7418
H12	2.9199	1.0934	2.1820	3.4800	4.4830	3.9061	2.9413	3.1686	1.7879	1.7840	2.4807		4.1878
H13	1.6637	3.4694	2.1624	1.8636	1.0424	3.0364	2.2115	2.3914	4.0568	3.5755	2.7418	4.1878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.797	N1	C3	C4	106.458
N1	C3	H11	107.852	C2	C3	C4	109.698
C2	C3	H11	109.984	C3	N1	H7	111.706
C3	N1	H8	113.695	C3	C2	H9	108.106
C3	C2	H10	110.207	C3	C2	H12	111.824
C3	C4	O5	111.064	C3	C4	O6	123.000
C4	C3	H11	106.619	C4	O5	H13	101.800
O5	C4	O6	125.931	H7	N1	H8	110.201
H9	C2	H10	107.700	H9	C2	H12	109.747
H10	C2	H12	109.164

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

using model chemistry: mPW1PW91/3-21G

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	-0.742
2	C	-0.622
3	C	-0.263
4	C	0.720
5	O	-0.601
6	O	-0.508
7	H	0.321
8	H	0.322
9	H	0.262
10	H	0.220
11	H	0.277
12	H	0.216
13	H	0.398

	x	y	z	Total
	5.898	1.975	0.465	6.237
CHELPG
AIM
ESP

	x	y	z
x	6.001	0.438	0.113
y	0.438	6.622	-0.104
z	0.113	-0.104	4.499

<r²>	162.396
(<r²>)^1/2	12.743

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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