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	hartrees
Energy at 0K	-322.898503
Energy at 298.15K	-322.908095
Nuclear repulsion energy	249.201340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3484	228.22
2	A	3589	3443	5.51
3	A	3498	3356	1.70
4	A	3176	3047	8.44
5	A	3140	3012	27.24
6	A	3066	2942	13.05
7	A	3061	2937	17.95
8	A	1889	1813	253.22
9	A	1664	1596	28.34
10	A	1498	1438	36.70
11	A	1489	1428	2.72
12	A	1470	1410	359.74
13	A	1421	1363	6.67
14	A	1408	1351	9.40
15	A	1350	1296	19.99
16	A	1263	1211	9.59
17	A	1234	1184	11.37
18	A	1176	1128	7.05
19	A	1127	1081	53.10
20	A	1027	985	0.69
21	A	964	925	71.16
22	A	924	887	36.84
23	A	839	805	50.49
24	A	812	779	43.17
25	A	741	711	10.51
26	A	563	540	8.09
27	A	538	516	0.69
28	A	414	397	6.34
29	A	369	354	18.87
30	A	306	293	13.02
31	A	284	273	13.31
32	A	237	228	1.01
33	A	80	77	1.29

Atom	x (Å)	y (Å)	z (Å)
N1	1.032	1.385	-0.081
C2	1.505	-1.116	-0.153
C3	0.645	0.035	0.376
C4	-0.849	-0.186	0.050
O5	-1.546	0.956	-0.092
O6	-1.353	-1.282	-0.032
H7	1.308	1.335	-1.067
H8	1.869	1.692	0.420
H9	1.126	-2.081	0.221
H10	1.472	-1.145	-1.258
H11	0.694	0.049	1.483
H12	2.556	-0.991	0.165
H13	-0.868	1.661	-0.039

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5461	1.4769	2.4542	2.6140	3.5778	1.0257	1.0224	3.4800	2.8252	2.0843	2.8330	1.9205
C2	2.5461		1.5307	2.5387	3.6886	2.8651	2.6230	2.8886	1.1019	1.1063	2.1651	1.1048	3.6542
C3	1.4769	1.5307		1.5444	2.4222	2.4267	2.0522	2.0611	2.1750	2.1785	1.1082	2.1792	2.2591
C4	2.4542	2.5387	1.5444		1.3456	1.2086	2.8655	3.3244	2.7419	2.8313	2.1187	3.5002	1.8491
O5	2.6140	3.6886	2.4222	1.3456		2.2465	3.0398	3.5313	4.0569	3.8580	2.8848	4.5478	0.9798
O6	3.5778	2.8651	2.4267	1.2086	2.2465		3.8722	4.4077	2.6166	3.0822	2.8731	3.9243	2.9820
H7	1.0257	2.6230	2.0522	2.8655	3.0398	3.8722		1.6292	3.6547	2.4926	2.9211	2.9126	2.4284
H8	1.0224	2.8886	2.0611	3.3244	3.5313	4.4077	1.6292		3.8504	3.3201	2.2829	2.7810	2.7756
H9	3.4800	1.1019	2.1750	2.7419	4.0569	2.6166	3.6547	3.8504		1.7838	2.5125	1.7987	4.2475
H10	2.8252	1.1063	2.1785	2.8313	3.8580	3.0822	2.4926	3.3201	1.7838		3.0890	1.7952	3.8516
H11	2.0843	2.1651	1.1082	2.1187	2.8848	2.8731	2.9211	2.2829	2.5125	3.0890		2.5066	2.7120
H12	2.8330	1.1048	2.1792	3.5002	4.5478	3.9243	2.9126	2.7810	1.7987	1.7952	2.5066		4.3353
H13	1.9205	3.6542	2.2591	1.8491	0.9798	2.9820	2.4284	2.7756	4.2475	3.8516	2.7120	4.3353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.662	N1	C3	C4	108.622
N1	C3	H11	106.589	C2	C3	C4	111.292
C2	C3	H11	109.208	C3	N1	H7	108.833
C3	N1	H8	109.768	C3	C2	H9	110.358
C3	C2	H10	110.370	C3	C2	H12	110.513
C3	C4	O5	113.711	C3	C4	O6	123.180
C4	C3	H11	104.816	C4	O5	H13	104.241
O5	C4	O6	123.077	H7	N1	H8	105.402
H9	C2	H10	107.764	H9	C2	H12	109.202
H10	C2	H12	108.567

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

using model chemistry: QCISD/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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All results from a given calculation for CH3CH(NH2)COOH (Alanine)

using model chemistry: QCISD/cc-pVDZ

States and conformations

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