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	hartrees
Energy at 0K	-321.996027
Energy at 298.15K	-322.005799
Nuclear repulsion energy	252.205095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4025	3663	196.15
2	A	3814	3471	11.12
3	A	3727	3392	5.12
4	A	3268	2975	13.73
5	A	3218	2929	43.93
6	A	3175	2890	16.37
7	A	3162	2878	20.29
8	A	2019	1837	380.22
9	A	1797	1636	36.81
10	A	1617	1472	14.12
11	A	1607	1462	2.37
12	A	1542	1404	150.97
13	A	1537	1399	133.42
14	A	1509	1373	164.84
15	A	1443	1313	79.68
16	A	1336	1216	10.67
17	A	1321	1202	4.86
18	A	1248	1136	14.22
19	A	1180	1074	59.83
20	A	1098	999	0.88
21	A	1012	921	36.49
22	A	950	864	104.82
23	A	881	802	5.19
24	A	812	739	9.40
25	A	788	717	120.98
26	A	601	547	10.39
27	A	571	520	1.98
28	A	440	400	6.46
29	A	382	347	10.27
30	A	301	274	17.63
31	A	289	263	13.67
32	A	247	225	0.98
33	A	64	59	1.44

Atom	x (Å)	y (Å)	z (Å)
N1	1.062	1.359	-0.056
C2	1.484	-1.116	-0.174
C3	0.637	0.029	0.366
C4	-0.846	-0.176	0.048
O5	-1.539	0.932	-0.122
O6	-1.347	-1.243	0.001
H7	1.366	1.360	-1.008
H8	1.817	1.696	0.501
H9	1.116	-2.066	0.180
H10	1.460	-1.132	-1.259
H11	0.678	0.014	1.450
H12	2.513	-0.995	0.142
H13	-0.944	1.670	-0.085

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5129	1.4578	2.4515	2.6372	3.5465	0.9991	0.9964	3.4335	2.7941	2.0555	2.7722	2.0305
C2	2.5129		1.5233	2.5228	3.6523	2.8399	2.6151	2.9106	1.0794	1.0848	2.1366	1.0835	3.6963
C3	1.4578	1.5233		1.5312	2.4065	2.3855	2.0465	2.0459	2.1578	2.1597	1.0855	2.1494	2.3224
C4	2.4515	2.5228	1.5312		1.3183	1.1794	2.8930	3.2865	2.7278	2.8181	2.0800	3.4596	1.8531
O5	2.6372	3.6523	2.4065	1.3183		2.1871	3.0670	3.4977	4.0167	3.8142	2.8696	4.4956	0.9484
O6	3.5465	2.8399	2.3855	1.1794	2.1871		3.8929	4.3470	2.6034	3.0791	2.7897	3.8713	2.9415
H7	0.9991	2.6151	2.0465	2.8930	3.0670	3.8929		1.6101	3.6352	2.5063	2.8858	2.8612	2.5065
H8	0.9964	2.9106	2.0459	3.2865	3.4977	4.3470	1.6101		3.8403	3.3495	2.2420	2.8028	2.8222
H9	3.4335	1.0794	2.1578	2.7278	4.0167	2.6034	3.6352	3.8403		1.7499	2.4763	1.7614	4.2744
H10	2.7941	1.0848	2.1597	2.8181	3.8142	3.0791	2.5063	3.3495	1.7499		3.0435	1.7580	3.8736
H11	2.0555	2.1366	1.0855	2.0800	2.8696	2.7897	2.8858	2.2420	2.4763	3.0435		2.4694	2.7803
H12	2.7722	1.0835	2.1494	3.4596	4.4956	3.8713	2.8612	2.8028	1.7614	1.7580	2.4694		4.3711
H13	2.0305	3.6963	2.3224	1.8531	0.9484	2.9415	2.5065	2.8222	4.2744	3.8736	2.7803	4.3711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.882	N1	C3	C4	110.179
N1	C3	H11	106.931	C2	C3	C4	111.366
C2	C3	H11	108.811	C3	N1	H7	111.439
C3	N1	H8	111.564	C3	C2	H9	110.847
C3	C2	H10	110.680	C3	C2	H12	109.933
C3	C4	O5	115.040	C3	C4	O6	122.768
C4	C3	H11	103.991	C4	O5	H13	108.580
O5	C4	O6	122.149	H7	N1	H8	107.585
H9	C2	H10	107.919	H9	C2	H12	109.048
H10	C2	H12	108.346

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

using model chemistry: HF/cc-pVTZ

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	-0.416
2	C	-0.281
3	C	-0.017
4	C	0.386
5	O	-0.297
6	O	-0.374
7	H	0.158
8	H	0.162
9	H	0.128
10	H	0.091
11	H	0.121
12	H	0.095
13	H	0.243

	x	y	z	Total
	4.733	2.469	0.319	5.348
CHELPG
AIM
ESP

	x	y	z
x	7.074	0.196	0.046
y	0.196	7.495	-0.012
z	0.046	-0.012	5.620

<r²>	156.642
(<r²>)^1/2	12.516

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

using model chemistry: HF/cc-pVTZ

States and conformations

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