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	hartrees
Energy at 0K	-323.742849
Energy at 298.15K	-323.752429
Nuclear repulsion energy	251.062223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3641	3475	5.35
2	A	3552	3390	0.25
3	A	3475	3316	230.17
4	A	3168	3024	8.91
5	A	3132	2989	32.18
6	A	3070	2930	18.08
7	A	3061	2921	13.37
8	A	1893	1807	309.08
9	A	1719	1641	46.77
10	A	1519	1450	18.97
11	A	1508	1440	5.18
12	A	1469	1402	449.52
13	A	1423	1358	14.89
14	A	1410	1345	2.06
15	A	1331	1270	9.99
16	A	1256	1199	10.12
17	A	1236	1179	11.58
18	A	1172	1119	10.44
19	A	1115	1064	49.66
20	A	1029	982	1.22
21	A	952	909	58.46
22	A	918	876	70.72
23	A	886	845	117.83
24	A	819	782	9.41
25	A	750	716	9.06
26	A	572	546	5.43
27	A	540	515	1.02
28	A	411	392	5.31
29	A	375	358	16.46
30	A	316	301	13.48
31	A	278	265	12.34
32	A	228	218	0.37
33	A	76	72	1.22

Atom	x (Å)	y (Å)	z (Å)
N1	1.063	1.345	-0.035
C2	1.462	-1.145	-0.197
C3	0.642	0.001	0.371
C4	-0.854	-0.166	0.053
O5	-1.480	0.990	-0.151
O6	-1.403	-1.231	0.024
H7	1.414	1.338	-0.985
H8	1.799	1.704	0.556
H9	1.044	-2.101	0.116
H10	1.451	-1.126	-1.290
H11	0.694	-0.030	1.466
H12	2.499	-1.086	0.139
H13	-0.780	1.675	-0.104

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5273	1.4660	2.4428	2.5700	3.5663	1.0129	1.0099	3.4498	2.7982	2.0687	2.8285	1.8733
C2	2.5273		1.5195	2.5266	3.6351	2.8742	2.6063	2.9661	1.0890	1.0936	2.1436	1.0919	3.6039
C3	1.4660	1.5195		1.5386	2.3984	2.4121	2.0554	2.0671	2.1556	2.1644	1.0959	2.1643	2.2470
C4	2.4428	2.5266	1.5386		1.3305	1.1979	2.9127	3.2849	2.7114	2.8351	2.1004	3.4780	1.8497
O5	2.5700	3.6351	2.3984	1.3305		2.2292	3.0311	3.4294	3.9998	3.7899	2.8950	4.4970	0.9806
O6	3.5663	2.8742	2.4121	1.1979	2.2292		3.9435	4.3757	2.5988	3.1438	2.8134	3.9062	2.9748
H7	1.0129	2.6063	2.0554	2.9127	3.0311	3.9435		1.6304	3.6305	2.4830	2.8979	2.8840	2.3877
H8	1.0099	2.9661	2.0671	3.2849	3.4294	4.3757	1.6304		3.9041	3.3962	2.2484	2.9059	2.6620
H9	3.4498	1.0890	2.1556	2.7114	3.9998	2.5988	3.6305	3.9041		1.7592	2.4964	1.7745	4.1996
H10	2.7982	1.0936	2.1644	2.8351	3.7899	3.1438	2.4830	3.3962	1.7592		3.0603	1.7723	3.7721
H11	2.0687	2.1436	1.0959	2.1004	2.8950	2.8134	2.8979	2.2484	2.4964	3.0603		2.4760	2.7465
H12	2.8285	1.0919	2.1643	3.4780	4.4970	3.9062	2.8840	2.9059	1.7745	1.7723	2.4760		4.2931
H13	1.8733	3.6039	2.2470	1.8497	0.9806	2.9748	2.3877	2.6620	4.1996	3.7721	2.7465	4.2931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.661	N1	C3	C4	108.763
N1	C3	H11	106.818	C2	C3	C4	111.417
C2	C3	H11	109.014	C3	N1	H7	110.692
C3	N1	H8	111.889	C3	C2	H9	110.365
C3	C2	H10	110.789	C3	C2	H12	110.882
C3	C4	O5	113.225	C3	C4	O6	123.151
C4	C3	H11	104.482	C4	O5	H13	105.316
O5	C4	O6	123.601	H7	N1	H8	107.415
H9	C2	H10	107.417	H9	C2	H12	108.907
H10	C2	H12	108.381

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

using model chemistry: mPW1PW91/6-311G*

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	-0.831
2	C	-0.648
3	C	-0.262
4	C	0.506
5	O	-0.506
6	O	-0.351
7	H	0.349
8	H	0.356
9	H	0.260
10	H	0.223
11	H	0.260
12	H	0.220
13	H	0.424

	x	y	z	Total
	5.010	2.236	0.334	5.496
CHELPG
AIM
ESP

	x	y	z
x	7.059	0.179	0.078
y	0.179	7.561	-0.044
z	0.078	-0.044	5.395

<r²>	161.604
(<r²>)^1/2	12.712

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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