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	hartrees
Energy at 0K	-322.009609
Energy at 298.15K	-322.019349
HF Energy	-322.009609
Nuclear repulsion energy	252.200897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4033	3656	198.77
2	A	3820	3463	12.54
3	A	3734	3385	5.65
4	A	3272	2966	13.24
5	A	3223	2921	42.95
6	A	3180	2882	15.53
7	A	3165	2869	20.45
8	A	2014	1825	390.56
9	A	1797	1629	36.94
10	A	1618	1466	13.22
11	A	1607	1457	2.45
12	A	1542	1397	76.94
13	A	1534	1390	175.71
14	A	1508	1367	190.92
15	A	1441	1306	78.18
16	A	1335	1210	12.06
17	A	1321	1197	4.34
18	A	1248	1131	14.91
19	A	1178	1068	58.56
20	A	1098	995	0.85
21	A	1011	916	35.02
22	A	945	856	108.83
23	A	881	798	5.26
24	A	812	736	9.51
25	A	788	714	123.18
26	A	601	545	10.52
27	A	571	517	2.11
28	A	440	399	6.51
29	A	380	344	9.93
30	A	301	272	17.64
31	A	286	260	14.35
32	A	247	224	1.07
33	A	62	56	1.42

Atom	x (Å)	y (Å)	z (Å)
N1	1.077	1.356	-0.045
C2	1.474	-1.123	-0.189
C3	0.642	0.022	0.370
C4	-0.848	-0.167	0.063
O5	-1.541	0.935	-0.137
O6	-1.356	-1.229	0.011
H7	1.397	1.351	-0.991
H8	1.836	1.676	0.515
H9	1.078	-2.072	0.137
H10	1.460	-1.113	-1.273
H11	0.692	0.002	1.453
H12	2.502	-1.037	0.141
H13	-0.927	1.663	-0.128

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5145	1.4626	2.4567	2.6534	3.5503	0.9991	0.9963	3.4327	2.7837	2.0552	2.7903	2.0294
C2	2.5145		1.5217	2.5239	3.6509	2.8388	2.6026	2.9091	1.0787	1.0845	2.1384	1.0830	3.6785
C3	1.4626	1.5217		1.5336	2.4205	2.3849	2.0470	2.0451	2.1518	2.1581	1.0843	2.1519	2.3245
C4	2.4567	2.5239	1.5336		1.3168	1.1789	2.9081	3.2874	2.7105	2.8298	2.0821	3.4619	1.8410
O5	2.6534	3.6509	2.4205	1.3168		2.1774	3.0883	3.5189	3.9974	3.8069	2.8962	4.5066	0.9522
O6	3.5503	2.8388	2.3849	1.1789	2.1774		3.9046	4.3458	2.5788	3.0975	2.7909	3.8647	2.9271
H7	0.9991	2.6026	2.0470	2.9081	3.0883	3.9046		1.6022	3.6190	2.4811	2.8797	2.8641	2.4993
H8	0.9963	2.9091	2.0451	3.2874	3.5189	4.3458	1.6022		3.8429	3.3343	2.2342	2.8179	2.8374
H9	3.4327	1.0787	2.1518	2.7105	3.9974	2.5788	3.6190	3.8429		1.7481	2.4865	1.7607	4.2476
H10	2.7837	1.0845	2.1581	2.8298	3.8069	3.0975	2.4811	3.3343	1.7481		3.0438	1.7578	3.8362
H11	2.0552	2.1384	1.0843	2.0821	2.8962	2.7909	2.8797	2.2342	2.4865	3.0438		2.4647	2.8072
H12	2.7903	1.0830	2.1519	3.4619	4.5066	3.8647	2.8641	2.8179	1.7607	1.7578	2.4647		4.3722
H13	2.0294	3.6785	2.3245	1.8410	0.9522	2.9271	2.4993	2.8374	4.2476	3.8362	2.8072	4.3722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.810	N1	C3	C4	110.133
N1	C3	H11	106.655	C2	C3	C4	111.393
C2	C3	H11	109.129	C3	N1	H7	111.112
C3	N1	H8	111.121	C3	C2	H9	110.524
C3	C2	H10	110.681	C3	C2	H12	110.275
C3	C4	O5	116.038	C3	C4	O6	122.563
C4	C3	H11	104.050	C4	O5	H13	107.376
O5	C4	O6	121.398	H7	N1	H8	106.819
H9	C2	H10	107.824	H9	C2	H12	109.079
H10	C2	H12	108.386

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

using model chemistry: HF/Def2TZVPP

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	-0.455
2	C	-0.197
3	C	0.164
4	C	0.466
5	O	-0.355
6	O	-0.441
7	H	0.158
8	H	0.163
9	H	0.093
10	H	0.051
11	H	0.047
12	H	0.058
13	H	0.247

	x	y	z	Total
	4.798	2.465	0.319	5.403
CHELPG
AIM
ESP

	x	y	z
x	7.247	0.199	0.049
y	0.199	7.654	-0.022
z	0.049	-0.022	5.752

<r²>	160.859
(<r²>)^1/2	12.683

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

using model chemistry: HF/Def2TZVPP

States and conformations

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