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	hartrees
Energy at 0K	-323.675287
Energy at 298.15K	-323.684781
HF Energy	-323.675287
Nuclear repulsion energy	250.177230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3671	3497	15.79
2	A	3578	3409	62.91
3	A	3564	3395	240.00
4	A	3184	3033	5.66
5	A	3145	2996	26.20
6	A	3086	2940	9.90
7	A	3066	2921	18.80
8	A	1888	1799	350.84
9	A	1676	1596	45.41
10	A	1507	1436	19.85
11	A	1495	1424	2.59
12	A	1450	1381	426.11
13	A	1422	1354	12.74
14	A	1402	1336	6.33
15	A	1320	1257	10.59
16	A	1261	1201	19.88
17	A	1240	1181	7.09
18	A	1172	1117	11.32
19	A	1099	1046	39.05
20	A	1027	978	0.69
21	A	950	905	26.03
22	A	900	857	90.68
23	A	861	820	132.14
24	A	817	778	6.34
25	A	746	710	9.20
26	A	577	549	4.34
27	A	538	512	1.84
28	A	417	397	4.67
29	A	365	348	11.79
30	A	295	281	15.68
31	A	280	267	13.50
32	A	208	198	0.34
33	A	58	55	0.82

Atom	x (Å)	y (Å)	z (Å)
N1	1.099	1.322	0.042
C2	1.428	-1.176	-0.267
C3	0.649	-0.036	0.383
C4	-0.860	-0.140	0.092
O5	-1.433	1.024	-0.223
O6	-1.463	-1.185	0.082
H7	1.394	1.375	-0.930
H8	1.887	1.608	0.611
H9	1.000	-2.139	0.017
H10	1.383	-1.100	-1.359
H11	0.724	-0.122	1.474
H12	2.477	-1.145	0.041
H13	-0.696	1.671	-0.266

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5382	1.4708	2.4452	2.5638	3.5844	1.0166	1.0137	3.4621	2.8116	2.0680	2.8251	1.8546
C2	2.5382		1.5263	2.5371	3.6100	2.9117	2.6359	2.9556	1.0912	1.0953	2.1536	1.0938	3.5524
C3	1.4708	1.5263		1.5400	2.4139	2.4225	2.0663	2.0714	2.1632	2.1688	1.0969	2.1654	2.2681
C4	2.4452	2.5371	1.5400		1.3358	1.2060	2.9015	3.2978	2.7312	2.8381	2.1021	3.4853	1.8539
O5	2.5638	3.6100	2.4139	1.3358		2.2303	2.9352	3.4734	3.9981	3.7058	2.9745	4.4796	0.9821
O6	3.5844	2.9117	2.4225	1.2060	2.2303		3.9665	4.3938	2.6417	3.1901	2.8018	3.9402	2.9777
H7	1.0166	2.6359	2.0663	2.9015	2.9352	3.9665		1.6352	3.6602	2.5114	2.9100	2.9093	2.2127
H8	1.0137	2.9556	2.0714	3.2978	3.4734	4.3938	1.6352		3.8965	3.3867	2.2565	2.8726	2.7287
H9	3.4621	1.0912	2.1632	2.7312	3.9981	2.6417	3.6602	3.8965		1.7657	2.5036	1.7808	4.1802
H10	2.8116	1.0953	2.1688	2.8381	3.7058	3.1901	2.5114	3.3867	1.7657		3.0682	1.7774	3.6325
H11	2.0680	2.1536	1.0969	2.1021	2.9745	2.8018	2.9100	2.2565	2.5036	3.0682		2.4845	2.8737
H12	2.8251	1.0938	2.1654	3.4853	4.4796	3.9402	2.9093	2.8726	1.7808	1.7774	2.4845		4.2535
H13	1.8546	3.5524	2.2681	1.8539	0.9821	2.9777	2.2127	2.7287	4.1802	3.6325	2.8737	4.2535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.736	N1	C3	C4	108.586
N1	C3	H11	106.389	C2	C3	C4	111.667
C2	C3	H11	109.273	C3	N1	H7	111.024
C3	N1	H8	111.642	C3	C2	H9	110.362
C3	C2	H10	110.565	C3	C2	H12	110.386
C3	C4	O5	113.961	C3	C4	O6	123.354
C4	C3	H11	104.467	C4	O5	H13	105.207
O5	C4	O6	122.585	H7	N1	H8	107.290
H9	C2	H10	107.712	H9	C2	H12	109.182
H10	C2	H12	108.567

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

using model chemistry: wB97X-D/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	-0.735
2	C	-0.534
3	C	-0.036
4	C	0.466
5	O	-0.453
6	O	-0.468
7	H	0.319
8	H	0.318
9	H	0.203
10	H	0.164
11	H	0.190
12	H	0.162
13	H	0.401

	x	y	z	Total
	5.343	2.108	0.383	5.756
CHELPG
AIM
ESP

	x	y	z
x	7.951	0.259	0.081
y	0.259	8.309	-0.106
z	0.081	-0.106	6.030

<r²>	162.224
(<r²>)^1/2	12.737

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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