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	hartrees
Energy at 0K	-323.020667
Energy at 298.15K	-323.030218
Nuclear repulsion energy	250.804520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3655	3452	12.59
2	A	3556	3359	13.60
3	A	3531	3335	251.26
4	A	3225	3046	2.96
5	A	3197	3020	14.38
6	A	3113	2941	9.67
7	A	3106	2933	7.23
8	A	1867	1763	222.54
9	A	1672	1579	33.49
10	A	1525	1441	12.03
11	A	1517	1433	4.76
12	A	1446	1366	381.09
13	A	1423	1344	4.52
14	A	1409	1331	10.33
15	A	1338	1263	22.77
16	A	1260	1190	10.23
17	A	1231	1163	7.54
18	A	1178	1112	6.14
19	A	1121	1059	46.54
20	A	1031	973	0.87
21	A	958	905	49.13
22	A	909	858	69.55
23	A	869	820	84.16
24	A	817	772	13.49
25	A	740	699	8.04
26	A	567	536	6.19
27	A	537	507	0.57
28	A	411	388	5.26
29	A	361	341	18.06
30	A	297	281	15.79
31	A	281	265	15.04
32	A	238	224	0.89
33	A	75	71	1.34

Atom	x (Å)	y (Å)	z (Å)
N1	1.066	1.350	-0.046
C2	1.453	-1.147	-0.189
C3	0.643	0.010	0.381
C4	-0.847	-0.164	0.056
O5	-1.491	0.993	-0.136
O6	-1.389	-1.240	0.008
H7	1.361	1.320	-1.017
H8	1.869	1.659	0.488
H9	1.029	-2.095	0.138
H10	1.424	-1.127	-1.281
H11	0.700	-0.009	1.474
H12	2.493	-1.086	0.133
H13	-0.783	1.669	-0.078

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5310	1.4689	2.4420	2.5832	3.5695	1.0156	1.0128	3.4505	2.7911	2.0723	2.8297	1.8763
C2	2.5310		1.5222	2.5133	3.6400	2.8503	2.6042	2.9160	1.0890	1.0925	2.1511	1.0909	3.5973
C3	1.4689	1.5222		1.5357	2.4063	2.4151	2.0463	2.0574	2.1534	2.1591	1.0954	2.1646	2.2357
C4	2.4420	2.5133	1.5357		1.3379	1.2060	2.8691	3.2997	2.6936	2.8057	2.1049	3.4667	1.8391
O5	2.5832	3.6400	2.4063	1.3379		2.2406	3.0032	3.4817	3.9952	3.7820	2.8979	4.5026	0.9806
O6	3.5695	2.8503	2.4151	1.2060	2.2406		3.8952	4.3876	2.5677	3.0963	2.8335	3.8877	2.9733
H7	1.0156	2.6042	2.0463	2.8691	3.0032	3.8952		1.6246	3.6208	2.4623	2.9007	2.8976	2.3666
H8	1.0128	2.9160	2.0574	3.2997	3.4817	4.3876	1.6246		3.8626	3.3299	2.2631	2.8374	2.7117
H9	3.4505	1.0890	2.1534	2.6936	3.9952	2.5677	3.6208	3.8626		1.7625	2.4988	1.7787	4.1830
H10	2.7911	1.0925	2.1591	2.8057	3.7820	3.0963	2.4623	3.3299	1.7625		3.0601	1.7731	3.7596
H11	2.0723	2.1511	1.0954	2.1049	2.8979	2.8335	2.9007	2.2631	2.4988	3.0601		2.4854	2.7250
H12	2.8297	1.0909	2.1646	3.4667	4.5026	3.8877	2.8976	2.8374	1.7787	1.7731	2.4854		4.2862
H13	1.8763	3.5973	2.2357	1.8391	0.9806	2.9733	2.3666	2.7117	4.1830	3.7596	2.7250	4.2862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.586	N1	C3	C4	108.714
N1	C3	H11	106.924	C2	C3	C4	110.556
C2	C3	H11	109.452	C3	N1	H7	109.539
C3	N1	H8	110.651	C3	C2	H9	110.007
C3	C2	H10	110.244	C3	C2	H12	110.780
C3	C4	O5	113.548	C3	C4	O6	123.047
C4	C3	H11	105.029	C4	O5	H13	103.904
O5	C4	O6	123.384	H7	N1	H8	106.436
H9	C2	H10	107.789	H9	C2	H12	109.360
H10	C2	H12	108.595

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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