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	hartrees
Energy at 0K	-323.694097
Energy at 298.15K	-323.703574
Nuclear repulsion energy	250.513559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3668	3491	16.69
2	A	3569	3397	0.56
3	A	3476	3308	330.08
4	A	3185	3031	4.63
5	A	3151	2999	23.22
6	A	3087	2938	10.47
7	A	3071	2923	15.69
8	A	1880	1790	349.73
9	A	1671	1590	43.45
10	A	1508	1435	17.45
11	A	1498	1426	3.66
12	A	1442	1372	423.78
13	A	1416	1348	10.82
14	A	1396	1328	5.88
15	A	1317	1253	11.94
16	A	1255	1194	19.13
17	A	1232	1173	6.50
18	A	1167	1111	11.16
19	A	1098	1045	38.46
20	A	1024	975	1.05
21	A	947	902	31.80
22	A	918	874	78.27
23	A	866	824	128.16
24	A	817	777	6.26
25	A	744	708	7.98
26	A	577	549	3.73
27	A	535	509	1.83
28	A	409	390	4.45
29	A	356	338	12.01
30	A	289	275	15.19
31	A	271	258	14.71
32	A	234	223	0.30
33	A	60	57	1.00

Atom	x (Å)	y (Å)	z (Å)
N1	1.114	1.308	0.014
C2	1.420	-1.182	-0.248
C3	0.642	-0.032	0.378
C4	-0.860	-0.138	0.057
O5	-1.433	1.033	-0.218
O6	-1.465	-1.182	0.084
H7	1.566	1.308	-0.894
H8	1.772	1.680	0.686
H9	0.966	-2.136	0.022
H10	1.409	-1.106	-1.340
H11	0.696	-0.117	1.470
H12	2.459	-1.172	0.090
H13	-0.695	1.685	-0.184

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5224	1.4664	2.4480	2.5731	3.5854	1.0142	1.0114	3.4472	2.7840	2.0791	2.8220	1.8594
C2	2.5224		1.5232	2.5263	3.6120	2.9036	2.5764	3.0315	1.0906	1.0946	2.1466	1.0928	3.5636
C3	1.4664	1.5232		1.5399	2.4073	2.4179	2.0653	2.0747	2.1584	2.1667	1.0963	2.1643	2.2477
C4	2.4480	2.5263	1.5399		1.3323	1.2063	2.9803	3.2611	2.7067	2.8353	2.1023	3.4766	1.8465
O5	2.5731	3.6120	2.4073	1.3323		2.2354	3.0869	3.3933	3.9816	3.7301	2.9506	4.4839	0.9855
O6	3.5854	2.9036	2.4179	1.2063	2.2354		4.0424	4.3626	2.6114	3.2083	2.7788	3.9235	2.9805
H7	1.0142	2.5764	2.0653	2.9803	3.0869	4.0424		1.6362	3.6138	2.4602	2.8933	2.8133	2.4002
H8	1.0114	3.0315	2.0747	3.2611	3.3933	4.3626	1.6362		3.9567	3.4646	2.2365	2.9936	2.6170
H9	3.4472	1.0906	2.1584	2.7067	3.9816	2.6114	3.6138	3.9567		1.7643	2.4986	1.7788	4.1716
H10	2.7840	1.0946	2.1667	2.8353	3.7301	3.2083	2.4602	3.4646	1.7643		3.0627	1.7755	3.6821
H11	2.0791	2.1466	1.0963	2.1023	2.9506	2.7788	2.8933	2.2365	2.4986	3.0627		2.4741	2.8142
H12	2.8220	1.0928	2.1643	3.4766	4.4839	3.9235	2.8133	2.9936	1.7788	1.7755	2.4741		4.2648
H13	1.8594	3.5636	2.2477	1.8465	0.9855	2.9805	2.4002	2.6170	4.1716	3.6821	2.8142	4.2648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.056	N1	C3	C4	109.011
N1	C3	H11	107.573	C2	C3	C4	111.122
C2	C3	H11	108.971	C3	N1	H7	111.431
C3	N1	H8	112.412	C3	C2	H9	110.235
C3	C2	H10	110.654	C3	C2	H12	110.570
C3	C4	O5	113.698	C3	C4	O6	122.931
C4	C3	H11	104.521	C4	O5	H13	104.636
O5	C4	O6	123.347	H7	N1	H8	107.751
H9	C2	H10	107.676	H9	C2	H12	109.112
H10	C2	H12	108.521

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.709
2	C	-0.578
3	C	-0.053
4	C	0.425
5	O	-0.434
6	O	-0.452
7	H	0.322
8	H	0.319
9	H	0.212
10	H	0.175
11	H	0.202
12	H	0.172
13	H	0.399

	x	y	z	Total
	5.352	2.080	0.385	5.755
CHELPG
AIM
ESP

	x	y	z
x	8.026	0.249	0.082
y	0.249	8.344	-0.103
z	0.082	-0.103	6.004

<r²>	162.804
(<r²>)^1/2	12.759

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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