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	hartrees
Energy at 0K	-323.652904
Energy at 298.15K	-323.662345
Nuclear repulsion energy	249.980764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3642	3497	15.32
2	A	3544	3402	0.55
3	A	3427	3290	334.62
4	A	3166	3040	4.97
5	A	3132	3007	24.09
6	A	3068	2946	11.09
7	A	3054	2932	16.11
8	A	1862	1788	345.29
9	A	1661	1594	41.78
10	A	1501	1441	15.62
11	A	1491	1432	3.63
12	A	1431	1374	416.35
13	A	1408	1352	9.59
14	A	1386	1331	6.42
15	A	1308	1256	10.21
16	A	1243	1194	19.43
17	A	1222	1173	8.53
18	A	1156	1110	11.04
19	A	1088	1045	38.83
20	A	1018	978	1.18
21	A	941	904	38.67
22	A	918	882	72.14
23	A	859	825	123.24
24	A	809	776	6.12
25	A	737	708	7.60
26	A	573	550	3.49
27	A	530	509	1.69
28	A	407	391	4.39
29	A	353	339	12.04
30	A	287	275	15.02
31	A	269	258	14.67
32	A	234	225	0.30
33	A	58	56	1.02

Atom	x (Å)	y (Å)	z (Å)
N1	1.117	1.310	0.017
C2	1.423	-1.185	-0.251
C3	0.643	-0.034	0.378
C4	-0.863	-0.138	0.057
O5	-1.433	1.037	-0.222
O6	-1.472	-1.182	0.087
H7	1.576	1.310	-0.889
H8	1.772	1.683	0.694
H9	0.968	-2.141	0.018
H10	1.413	-1.108	-1.344
H11	0.698	-0.122	1.471
H12	2.463	-1.176	0.089
H13	-0.688	1.686	-0.187

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5276	1.4701	2.4531	2.5755	3.5939	1.0159	1.0133	3.4538	2.7898	2.0830	2.8278	1.8549
C2	2.5276		1.5258	2.5329	3.6187	2.9149	2.5800	3.0399	1.0921	1.0961	2.1496	1.0944	3.5642
C3	1.4701	1.5258		1.5435	2.4121	2.4241	2.0698	2.0791	2.1619	2.1706	1.0977	2.1680	2.2475
C4	2.4531	2.5329	1.5435		1.3357	1.2088	2.9900	3.2657	2.7139	2.8431	2.1067	3.4844	1.8490
O5	2.5755	3.6187	2.4121	1.3357		2.2408	3.0940	3.3949	3.9904	3.7363	2.9582	4.4916	0.9888
O6	3.5939	2.9149	2.4241	1.2088	2.2408		4.0564	4.3702	2.6231	3.2220	2.7838	3.9354	2.9861
H7	1.0159	2.5800	2.0698	2.9900	3.0940	4.0564		1.6388	3.6196	2.4653	2.8970	2.8152	2.3998
H8	1.0133	3.0399	2.0791	3.2657	3.3949	4.3702	1.6388		3.9657	3.4743	2.2390	3.0033	2.6125
H9	3.4538	1.0921	2.1619	2.7139	3.9904	2.6231	3.6196	3.9657		1.7666	2.5025	1.7808	4.1752
H10	2.7898	1.0961	2.1706	2.8431	3.7363	3.2220	2.4653	3.4743	1.7666		3.0674	1.7778	3.6822
H11	2.0830	2.1496	1.0977	2.1067	2.9582	2.7838	2.8970	2.2390	2.5025	3.0674		2.4773	2.8177
H12	2.8278	1.0944	2.1680	3.4844	4.4916	3.9354	2.8152	3.0033	1.7808	1.7778	2.4773		4.2659
H13	1.8549	3.5642	2.2475	1.8490	0.9888	2.9861	2.3998	2.6125	4.1752	3.6822	2.8177	4.2659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.050	N1	C3	C4	108.956
N1	C3	H11	107.537	C2	C3	C4	111.221
C2	C3	H11	108.949	C3	N1	H7	111.421
C3	N1	H8	112.391	C3	C2	H9	110.242
C3	C2	H10	110.696	C3	C2	H12	110.589
C3	C4	O5	113.613	C3	C4	O6	123.002
C4	C3	H11	104.540	C4	O5	H13	104.405
O5	C4	O6	123.361	H7	N1	H8	107.721
H9	C2	H10	107.667	H9	C2	H12	109.063
H10	C2	H12	108.508

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

using model chemistry: B3PW91/6-31+G**

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	-0.706
2	C	-0.567
3	C	-0.032
4	C	0.424
5	O	-0.431
6	O	-0.453
7	H	0.318
8	H	0.315
9	H	0.208
10	H	0.169
11	H	0.194
12	H	0.167
13	H	0.395

	x	y	z	Total
	5.355	2.061	0.386	5.751
CHELPG
AIM
ESP

	x	y	z
x	8.117	0.256	0.084
y	0.256	8.424	-0.111
z	0.084	-0.111	6.045

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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