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	hartrees
Energy at 0K	-321.997279
Energy at 298.15K	-322.007001
HF Energy	-321.997279
Nuclear repulsion energy	245.792612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4045	3666	197.59
2	A	3750	3399	5.72
3	A	3245	2941	36.29
4	A	3217	2916	17.36
5	A	3207	2907	35.83
6	A	3179	2882	25.35
7	A	3128	2835	72.18
8	A	2023	1834	463.05
9	A	1645	1491	27.00
10	A	1625	1473	5.16
11	A	1616	1465	14.55
12	A	1606	1456	4.49
13	A	1585	1436	1.80
14	A	1521	1379	382.68
15	A	1481	1343	121.46
16	A	1402	1271	8.29
17	A	1331	1206	1.69
18	A	1291	1170	16.44
19	A	1254	1137	25.93
20	A	1222	1108	32.69
21	A	1091	989	20.93
22	A	1058	959	11.47
23	A	955	865	28.88
24	A	899	815	66.95
25	A	743	674	96.27
26	A	708	642	5.14
27	A	642	582	19.81
28	A	510	463	14.52
29	A	388	351	3.18
30	A	281	255	2.93
31	A	215	195	3.03
32	A	123	112	3.67
33	A	84	76	8.35

Atom	x (Å)	y (Å)	z (Å)
N1	1.216	0.277	-0.323
C2	2.541	-0.056	0.177
C3	0.185	-0.683	0.033
C4	-1.213	-0.077	0.033
O5	-1.272	1.238	0.113
O6	-2.185	-0.738	-0.034
H7	1.256	0.367	-1.316
H8	0.164	-1.563	-0.597
H9	2.888	-1.031	-0.155
H10	3.247	0.691	-0.157
H11	0.359	-1.020	1.047
H12	2.531	-0.049	1.258
H13	-0.377	1.564	0.094

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4545	1.4529	2.4809	2.7031	3.5612	0.9982	2.1367	2.1293	2.0796	2.0721	2.0816	2.0908
C2	1.4545		2.4427	3.7573	4.0275	4.7798	2.0148	2.9188	1.0869	1.0808	2.5396	1.0817	3.3391
C3	1.4529	2.4427		1.5237	2.4119	2.3711	2.0171	1.0825	2.7323	3.3621	1.0831	2.7216	2.3165
C4	2.4809	3.7573	1.5237		1.3182	1.1775	2.8487	2.1221	4.2153	4.5303	2.0955	3.9393	1.8421
O5	2.7031	4.0275	2.4119	1.3182		2.1818	3.0317	3.2265	4.7466	4.5605	2.9385	4.1748	0.9525
O6	3.5612	4.7798	2.3711	1.1775	2.1818		3.8347	2.5524	5.0829	5.6186	2.7785	4.9377	2.9298
H7	0.9982	2.0148	2.0171	2.8487	3.0317	3.8347		2.3307	2.4429	2.3273	2.8833	2.9026	2.4679
H8	2.1367	2.9188	1.0825	2.1221	3.2265	2.5524	2.3307		2.8104	3.8446	1.7421	3.3667	3.2476
H9	2.1293	1.0869	2.7323	4.2153	4.7466	5.0829	2.4429	2.8104		1.7596	2.8001	1.7580	4.1787
H10	2.0796	1.0808	3.3621	4.5303	4.5605	5.6186	2.3273	3.8446	1.7596		3.5666	1.7500	3.7368
H11	2.0721	2.5396	1.0831	2.0955	2.9385	2.7785	2.8833	1.7421	2.8001	3.5666		2.3884	2.8511
H12	2.0816	1.0817	2.7216	3.9393	4.1748	4.9377	2.9026	3.3667	1.7580	1.7500	2.3884		3.5229
H13	2.0908	3.3391	2.3165	1.8421	0.9525	2.9298	2.4679	3.2476	4.1787	3.7368	2.8511	3.5229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.030	N1	C2	H10	109.341
N1	C2	H12	109.441	N1	C3	C4	112.893
N1	C3	H8	114.061	N1	C3	H11	108.715
C2	N1	C3	114.315	C2	N1	H7	109.047
C3	N1	H7	109.358	C3	C4	O5	115.953
C3	C4	O6	122.240	C4	C3	H8	107.828
C4	C3	H11	105.759	C4	O5	H13	107.344
O5	C4	O6	121.807	H8	C3	H11	107.112
H9	C2	H10	108.536	H9	C2	H12	108.319
H10	C2	H12	108.049

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: HF/Def2TZVPP

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	-0.358
2	C	-0.067
3	C	-0.007
4	C	0.475
5	O	-0.353
6	O	-0.435
7	H	0.144
8	H	0.091
9	H	0.061
10	H	0.074
11	H	0.072
12	H	0.063
13	H	0.241

	x	y	z	Total
	5.451	0.236	-0.393	5.470
CHELPG
AIM
ESP

	x	y	z
x	8.403	0.421	0.086
y	0.421	6.859	0.001
z	0.086	0.001	5.676

<r²>	193.365
(<r²>)^1/2	13.906

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)