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	hartrees
Energy at 0K	-323.516855
Energy at 298.15K	-323.526368
Nuclear repulsion energy	248.660900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3671	3516	13.66
2	A	3553	3402	3.05
3	A	3177	3043	16.80
4	A	3156	3023	281.71
5	A	3145	3012	27.14
6	A	3076	2946	9.72
7	A	3060	2931	16.36
8	A	1800	1724	258.73
9	A	1708	1636	54.44
10	A	1543	1477	12.62
11	A	1533	1468	5.83
12	A	1451	1390	21.83
13	A	1416	1356	187.95
14	A	1400	1341	224.57
15	A	1330	1274	17.14
16	A	1259	1205	12.38
17	A	1222	1170	24.25
18	A	1167	1117	11.65
19	A	1095	1049	44.20
20	A	1038	994	1.80
21	A	991	949	134.54
22	A	952	912	23.06
23	A	814	780	154.16
24	A	799	766	43.31
25	A	725	694	9.39
26	A	578	553	2.92
27	A	530	508	2.12
28	A	408	391	3.78
29	A	362	346	14.37
30	A	324	311	8.99
31	A	271	260	15.46
32	A	241	231	0.51
33	A	58	55	0.96

Atom	x (Å)	y (Å)	z (Å)
N1	1.133	1.288	0.028
C2	1.406	-1.209	-0.266
C3	0.645	-0.057	0.392
C4	-0.861	-0.131	0.062
O5	-1.392	1.078	-0.241
O6	-1.509	-1.175	0.097
H7	1.599	1.329	-0.873
H8	1.670	1.762	0.743
H9	0.919	-2.158	-0.025
H10	1.403	-1.103	-1.357
H11	0.717	-0.157	1.483
H12	2.444	-1.241	0.080
H13	-0.609	1.714	-0.218

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5291	1.4762	2.4478	2.5482	3.6132	1.0151	1.0123	3.4527	2.7758	2.0922	2.8485	1.8105
C2	2.5291		1.5290	2.5319	3.6144	2.9379	2.6170	3.1490	1.0928	1.0968	2.1541	1.0947	3.5508
C3	1.4762	1.5290		1.5440	2.4170	2.4455	2.1048	2.1174	2.1590	2.1737	1.0983	2.1754	2.2543
C4	2.4478	2.5319	1.5440		1.3552	1.2297	3.0101	3.2335	2.6995	2.8434	2.1239	3.4866	1.8828
O5	2.5482	3.6144	2.4170	1.3552		2.2821	3.0679	3.2885	3.9831	3.7168	2.9913	4.4941	1.0085
O6	3.6132	2.9379	2.4455	1.2297	2.2821		4.1081	4.3769	2.6230	3.2558	2.8138	3.9540	3.0425
H7	1.0151	2.6170	2.1048	3.0101	3.0679	4.1081		1.6741	3.6522	2.4870	2.9214	2.8676	2.3359
H8	1.0123	3.1490	2.1174	3.2335	3.2885	4.3769	1.6741		4.0643	3.5620	2.2667	3.1707	2.4741
H9	3.4527	1.0928	2.1590	2.6995	3.9831	2.6230	3.6522	4.0643		1.7672	2.5137	1.7822	4.1671
H10	2.7758	1.0968	2.1737	2.8434	3.7168	3.2558	2.4870	3.5620	1.7672		3.0711	1.7803	3.6441
H11	2.0922	2.1541	1.0983	2.1239	2.9913	2.8138	2.9214	2.2667	2.5137	3.0711		2.4747	2.8549
H12	2.8485	1.0947	2.1754	3.4866	4.4941	3.9540	2.8676	3.1707	1.7822	1.7803	2.4747		4.2591
H13	1.8105	3.5508	2.2543	1.8828	1.0085	3.0425	2.3359	2.4741	4.1671	3.6441	2.8549	4.2591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.604	N1	C3	C4	108.261
N1	C3	H11	107.806	C2	C3	C4	110.957
C2	C3	H11	109.047	C3	N1	H7	114.030
C3	N1	H8	115.352	C3	C2	H9	109.750
C3	C2	H10	110.673	C3	C2	H12	110.936
C3	C4	O5	112.791	C3	C4	O6	123.290
C4	C3	H11	105.751	C4	O5	H13	104.651
O5	C4	O6	123.907	H7	N1	H8	111.339
H9	C2	H10	107.620	H9	C2	H12	109.123
H10	C2	H12	108.661

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

using model chemistry: B3PW91/6-31G

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	-0.792
2	C	-0.478
3	C	-0.134
4	C	0.561
5	O	-0.575
6	O	-0.433
7	H	0.332
8	H	0.333
9	H	0.214
10	H	0.169
11	H	0.217
12	H	0.165
13	H	0.422

	x	y	z	Total
	5.988	2.189	0.517	6.396
CHELPG
AIM
ESP

	x	y	z
x	6.475	0.428	0.090
y	0.428	7.201	-0.180
z	0.090	-0.180	4.880

<r²>	163.875
(<r²>)^1/2	12.801

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

using model chemistry: B3PW91/6-31G

States and conformations

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