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	hartrees
Energy at 0K	-320.716939
Energy at 298.15K	-320.726516
Nuclear repulsion energy	247.144447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3506	3409	1.30
2	A	3408	3313	0.23
3	A	3303	3212	211.27
4	A	3142	3055	5.54
5	A	3109	3023	23.72
6	A	3059	2974	8.50
7	A	3044	2960	10.97
8	A	1845	1794	179.65
9	A	1748	1699	31.21
10	A	1580	1536	8.56
11	A	1574	1531	5.95
12	A	1477	1436	16.53
13	A	1442	1402	380.57
14	A	1422	1383	26.95
15	A	1365	1327	16.40
16	A	1268	1233	3.67
17	A	1224	1190	22.71
18	A	1170	1138	31.40
19	A	1087	1057	36.57
20	A	1053	1024	0.50
21	A	984	957	97.30
22	A	917	891	129.66
23	A	854	830	84.28
24	A	788	766	9.69
25	A	723	703	7.23
26	A	555	540	4.61
27	A	537	522	0.29
28	A	409	397	7.69
29	A	376	365	19.28
30	A	316	307	13.46
31	A	283	276	14.11
32	A	228	222	0.33
33	A	82	80	1.83

Atom	x (Å)	y (Å)	z (Å)
N1	1.040	1.388	-0.072
C2	1.489	-1.152	-0.181
C3	0.658	0.011	0.400
C4	-0.848	-0.186	0.060
O5	-1.516	0.998	-0.117
O6	-1.382	-1.287	-0.012
H7	1.341	1.359	-1.053
H8	1.788	1.792	0.497
H9	1.044	-2.102	0.136
H10	1.467	-1.113	-1.280
H11	0.736	0.016	1.497
H12	2.532	-1.098	0.159
H13	-0.798	1.704	-0.091

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5811	1.5042	2.4616	2.5856	3.6082	1.0268	1.0236	3.4958	2.8096	2.1067	2.9083	1.8652
C2	2.5811		1.5430	2.5404	3.6947	2.8785	2.6627	3.0362	1.0957	1.0998	2.1786	1.0979	3.6595
C3	1.5042	1.5430		1.5564	2.4416	2.4521	2.0965	2.1118	2.1646	2.1769	1.1006	2.1912	2.2854
C4	2.4616	2.5404	1.5564		1.3699	1.2252	2.9021	3.3250	2.6943	2.8309	2.1487	3.5024	1.8961
O5	2.5856	3.6947	2.4416	1.3699		2.2904	3.0283	3.4529	4.0278	3.8344	2.9389	4.5660	1.0069
O6	3.6082	2.8785	2.4521	1.2252	2.2904		3.9369	4.4482	2.5635	3.1224	2.9084	3.9215	3.0475
H7	1.0268	2.6627	2.0965	2.9021	3.0283	3.9369		1.6709	3.6720	2.4861	2.9459	2.9877	2.3712
H8	1.0236	3.0362	2.1118	3.3250	3.4529	4.4482	1.6709		3.9814	3.4211	2.2944	3.0041	2.6537
H9	3.4958	1.0957	2.1646	2.6943	4.0278	2.5635	3.6720	3.9814		1.7775	2.5366	1.7945	4.2342
H10	2.8096	1.0998	2.1769	2.8309	3.8344	3.1224	2.4861	3.4211	1.7775		3.0855	1.7897	3.8050
H11	2.1067	2.1786	1.1006	2.1487	2.9389	2.9084	2.9459	2.2944	2.5366	3.0855		2.5016	2.7792
H12	2.9083	1.0979	2.1912	3.5024	4.5660	3.9215	2.9877	3.0041	1.7945	1.7897	2.5016		4.3589
H13	1.8652	3.6595	2.2854	1.8961	1.0069	3.0475	2.3712	2.6537	4.2342	3.8050	2.7792	4.3589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.776	N1	C3	C4	107.068
N1	C3	H11	106.929	C2	C3	C4	110.097
C2	C3	H11	109.864	C3	N1	H7	110.435
C3	N1	H8	111.910	C3	C2	H9	109.060
C3	C2	H10	109.781	C3	C2	H12	111.013
C3	C4	O5	112.944	C3	C4	O6	123.219
C4	C3	H11	106.676	C4	O5	H13	104.801
O5	C4	O6	123.819	H7	N1	H8	109.154
H9	C2	H10	108.114	H9	C2	H12	109.778
H10	C2	H12	109.044

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

using model chemistry: CCD/3-21G

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: CCD/3-21G

States and conformations

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