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	hartrees
Energy at 0K	-323.752768
Energy at 298.15K	-323.762254
Nuclear repulsion energy	250.752648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3613	3475	10.38
2	A	3525	3390	0.34
3	A	3433	3301	296.37
4	A	3143	3022	5.38
5	A	3109	2989	24.03
6	A	3048	2931	14.82
7	A	3038	2921	10.37
8	A	1859	1788	313.15
9	A	1653	1589	32.92
10	A	1493	1436	13.79
11	A	1483	1426	3.42
12	A	1434	1378	402.16
13	A	1401	1347	9.01
14	A	1386	1332	4.76
15	A	1309	1259	6.88
16	A	1239	1192	15.87
17	A	1220	1173	10.89
18	A	1152	1108	9.54
19	A	1090	1048	40.49
20	A	1016	977	0.70
21	A	938	902	33.34
22	A	905	870	61.18
23	A	858	825	106.98
24	A	809	777	5.92
25	A	742	714	7.07
26	A	573	551	3.17
27	A	532	511	1.15
28	A	404	388	4.49
29	A	358	344	13.19
30	A	286	275	13.70
31	A	274	263	14.61
32	A	229	220	0.25
33	A	67	64	0.93

Atom	x (Å)	y (Å)	z (Å)
N1	1.110	1.315	0.005
C2	1.426	-1.177	-0.236
C3	0.640	-0.026	0.373
C4	-0.861	-0.144	0.055
O5	-1.443	1.028	-0.203
O6	-1.455	-1.187	0.071
H7	1.536	1.309	-0.914
H8	1.799	1.665	0.656
H9	0.968	-2.128	0.030
H10	1.432	-1.104	-1.326
H11	0.691	-0.100	1.464
H12	2.459	-1.168	0.116
H13	-0.703	1.676	-0.166

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5230	1.4675	2.4529	2.5776	3.5840	1.0128	1.0102	3.4458	2.7797	2.0753	2.8281	1.8571
C2	2.5230		1.5208	2.5260	3.6180	2.8973	2.5784	3.0010	1.0887	1.0930	2.1423	1.0910	3.5608
C3	1.4675	1.5208		1.5393	2.4044	2.4146	2.0590	2.0689	2.1550	2.1627	1.0946	2.1631	2.2347
C4	2.4529	2.5260	1.5393		1.3334	1.2004	2.9657	3.2727	2.6981	2.8435	2.0967	3.4748	1.8407
O5	2.5776	3.6180	2.4044	1.3334		2.2317	3.0757	3.4141	3.9776	3.7509	2.9331	4.4886	0.9845
O6	3.5840	2.8973	2.4146	1.2004	2.2317		4.0183	4.3663	2.5991	3.2085	2.7795	3.9141	2.9701
H7	1.0128	2.5784	2.0590	2.9657	3.0757	4.0183		1.6305	3.6086	2.4497	2.8902	2.8366	2.3896
H8	1.0102	3.0010	2.0689	3.2727	3.4141	4.3663	1.6305		3.9326	3.4244	2.2353	2.9583	2.6344
H9	3.4458	1.0887	2.1550	2.6981	3.9776	2.5991	3.6086	3.9326		1.7615	2.4993	1.7752	4.1597
H10	2.7797	1.0930	2.1627	2.8435	3.7509	3.2085	2.4497	3.4244	1.7615		3.0567	1.7716	3.6925
H11	2.0753	2.1423	1.0946	2.0967	2.9331	2.7795	2.8902	2.2353	2.4993	3.0567		2.4669	2.7852
H12	2.8281	1.0910	2.1631	3.4748	4.4886	3.9141	2.8366	2.9583	1.7752	1.7716	2.4669		4.2629
H13	1.8571	3.5608	2.2347	1.8407	0.9845	2.9701	2.3896	2.6344	4.1597	3.6925	2.7852	4.2629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.183	N1	C3	C4	109.308
N1	C3	H11	107.296	C2	C3	C4	111.270
C2	C3	H11	108.901	C3	N1	H7	110.888
C3	N1	H8	111.905	C3	C2	H9	110.247
C3	C2	H10	110.606	C3	C2	H12	110.752
C3	C4	O5	113.454	C3	C4	O6	123.133
C4	C3	H11	104.236	C4	O5	H13	104.130
O5	C4	O6	123.387	H7	N1	H8	107.405
H9	C2	H10	107.683	H9	C2	H12	109.058
H10	C2	H12	108.416

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.320
2	C	-0.264
3	C	-0.066
4	C	0.295
5	O	-0.235
6	O	-0.306
7	H	0.140
8	H	0.143
9	H	0.116
10	H	0.087
11	H	0.109
12	H	0.090
13	H	0.211

	x	y	z	Total
	4.945	2.071	0.318	5.370
CHELPG
AIM
ESP

	x	y	z
x	7.934	0.177	0.065
y	0.177	8.193	-0.078
z	0.065	-0.078	5.968

<r²>	162.029
(<r²>)^1/2	12.729

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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