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	hartrees
Energy at 0K	-321.923353
Energy at 298.15K	-321.933100
Nuclear repulsion energy	251.438998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4028	3668	196.41
2	A	3818	3477	12.05
3	A	3728	3394	4.76
4	A	3286	2992	14.47
5	A	3238	2948	43.19
6	A	3193	2907	13.59
7	A	3172	2889	22.85
8	A	2002	1823	388.32
9	A	1784	1625	36.56
10	A	1598	1455	20.83
11	A	1587	1445	2.72
12	A	1536	1399	334.95
13	A	1525	1389	5.07
14	A	1500	1366	96.95
15	A	1435	1306	64.84
16	A	1331	1212	12.17
17	A	1313	1196	6.90
18	A	1247	1135	14.11
19	A	1180	1074	58.69
20	A	1092	994	0.41
21	A	1008	918	31.11
22	A	952	866	104.59
23	A	878	799	4.90
24	A	806	734	7.78
25	A	781	711	121.78
26	A	598	544	11.37
27	A	568	517	1.91
28	A	439	400	6.79
29	A	377	343	9.09
30	A	298	271	17.14
31	A	289	263	15.45
32	A	246	224	1.12
33	A	63	58	1.49

Atom	x (Å)	y (Å)	z (Å)
N1	1.059	1.365	-0.060
C2	1.490	-1.115	-0.172
C3	0.639	0.032	0.367
C4	-0.845	-0.177	0.049
O5	-1.548	0.931	-0.118
O6	-1.345	-1.251	-0.003
H7	1.368	1.362	-1.015
H8	1.819	1.704	0.497
H9	1.125	-2.070	0.195
H10	1.459	-1.138	-1.262
H11	0.679	0.020	1.458
H12	2.527	-0.985	0.141
H13	-0.955	1.674	-0.083

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5195	1.4612	2.4528	2.6441	3.5537	1.0036	1.0010	3.4450	2.8051	2.0631	2.7778	2.0380
C2	2.5195		1.5263	2.5261	3.6639	2.8442	2.6194	2.9163	1.0862	1.0914	2.1451	1.0903	3.7101
C3	1.4612	1.5263		1.5324	2.4146	2.3922	2.0515	2.0507	2.1643	2.1667	1.0919	2.1557	2.3323
C4	2.4528	2.5261	1.5324		1.3236	1.1857	2.8979	3.2920	2.7359	2.8197	2.0851	3.4682	1.8590
O5	2.6441	3.6639	2.4146	1.3236		2.1948	3.0814	3.5089	4.0317	3.8258	2.8768	4.5107	0.9510
O6	3.5537	2.8442	2.3922	1.1857	2.1948		3.9006	4.3586	2.6105	3.0767	2.8017	3.8840	2.9518
H7	1.0036	2.6194	2.0515	2.8979	3.0814	3.9006		1.6142	3.6471	2.5135	2.8965	2.8615	2.5225
H8	1.0010	2.9163	2.0507	3.2920	3.5089	4.3586	1.6142		3.8497	3.3619	2.2493	2.8040	2.8337
H9	3.4450	1.0862	2.1643	2.7359	4.0317	2.6105	3.6471	3.8497		1.7619	2.4824	1.7731	4.2919
H10	2.8051	1.0914	2.1667	2.8197	3.8258	3.0767	2.5135	3.3619	1.7619		3.0575	1.7700	3.8891
H11	2.0631	2.1451	1.0919	2.0851	2.8768	2.8017	2.8965	2.2493	2.4824	3.0575		2.4812	2.7890
H12	2.7778	1.0903	2.1557	3.4682	4.5107	3.8840	2.8615	2.8040	1.7731	1.7700	2.4812		4.3866
H13	2.0380	3.7101	2.3323	1.8590	0.9510	2.9518	2.5225	2.8337	4.2919	3.8891	2.7890	4.3866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.973	N1	C3	C4	110.023
N1	C3	H11	106.933	C2	C3	C4	111.361
C2	C3	H11	108.901	C3	N1	H7	111.325
C3	N1	H8	111.422	C3	C2	H9	110.747
C3	C2	H10	110.630	C3	C2	H12	109.827
C3	C4	O5	115.245	C3	C4	O6	122.799
C4	C3	H11	103.962	C4	O5	H13	108.522
O5	C4	O6	121.912	H7	N1	H8	107.269
H9	C2	H10	108.019	H9	C2	H12	109.106
H10	C2	H12	108.452

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.426
2	C	0.767
3	C	-0.283
4	C	1.098
5	O	-0.628
6	O	-0.717
7	H	0.038
8	H	0.026
9	H	-0.038
10	H	-0.039
11	H	0.029
12	H	-0.042
13	H	0.215

	x	y	z	Total
	4.818	2.461	0.337	5.421
CHELPG
AIM
ESP

	x	y	z
x	7.677	0.174	0.035
y	0.174	8.096	-0.003
z	0.035	-0.003	6.069

<r²>	162.132
(<r²>)^1/2	12.733

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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