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	hartrees
Energy at 0K	-323.867481
Energy at 298.15K	-323.876960
HF Energy	-323.867481
Nuclear repulsion energy	243.859621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3499	3388	2.54
2	A	3362	3255	330.23
3	A	3108	3009	23.51
4	A	3075	2978	3.66
5	A	3069	2972	31.34
6	A	3029	2933	21.22
7	A	2984	2889	74.29
8	A	1839	1781	365.79
9	A	1526	1478	8.60
10	A	1506	1459	13.76
11	A	1489	1442	14.45
12	A	1474	1427	6.36
13	A	1461	1415	3.61
14	A	1418	1373	361.04
15	A	1340	1297	7.67
16	A	1287	1246	4.08
17	A	1212	1174	20.91
18	A	1167	1130	15.29
19	A	1142	1106	36.54
20	A	1123	1087	25.39
21	A	1001	970	21.82
22	A	957	926	15.06
23	A	911	882	48.07
24	A	867	839	19.89
25	A	778	753	57.36
26	A	634	614	3.01
27	A	569	551	6.79
28	A	471	457	9.18
29	A	370	358	5.41
30	A	281	272	5.34
31	A	202	196	2.04
32	A	136	132	2.52
33	A	70	68	5.57

Atom	x (Å)	y (Å)	z (Å)
N1	1.198	0.276	-0.292
C2	2.544	-0.082	0.156
C3	0.168	-0.709	0.032
C4	-1.224	-0.074	0.028
O5	-1.190	1.262	0.116
O6	-2.243	-0.706	-0.036
H7	1.206	0.444	-1.292
H8	0.143	-1.595	-0.611
H9	2.899	-1.045	-0.237
H10	3.245	0.696	-0.152
H11	0.344	-1.057	1.054
H12	2.557	-0.135	1.246
H13	-0.243	1.503	0.103

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4632	1.4609	2.4679	2.6159	3.5877	1.0142	2.1717	2.1544	2.0941	2.0774	2.0925	1.9338
C2	1.4632		2.4607	3.7706	3.9695	4.8320	2.0404	2.9405	1.0988	1.0907	2.5690	1.0916	3.2073
C3	1.4609	2.4607		1.5299	2.3951	2.4123	2.0392	1.0955	2.7651	3.3870	1.0941	2.7401	2.2503
C4	2.4679	3.7706	1.5299		1.3395	1.2012	2.8133	2.1425	4.2444	4.5381	2.1161	3.9725	1.8581
O5	2.6159	3.9695	2.3951	1.3395		2.2377	2.8968	3.2358	4.7088	4.4790	2.9349	4.1557	0.9768
O6	3.5877	4.8320	2.4123	1.2012	2.2377		3.8467	2.6101	5.1576	5.6654	2.8294	5.0009	2.9829
H7	1.0142	2.0404	2.0392	2.8133	2.8968	3.8467		2.3989	2.4893	2.3495	2.9153	2.9324	2.2732
H8	2.1717	2.9405	1.0955	2.1425	3.2358	2.6101	2.3989		2.8359	3.8838	1.7613	3.3775	3.2026
H9	2.1544	1.0988	2.7651	4.2444	4.7088	5.1576	2.4893	2.8359		1.7767	2.8632	1.7735	4.0600
H10	2.0941	1.0907	3.3870	4.5381	4.4790	5.6654	2.3495	3.8838	1.7767		3.5971	1.7652	3.5894
H11	2.0774	2.5690	1.0941	2.1161	2.9349	2.8294	2.9153	1.7613	2.8632	3.5971		2.4047	2.7929
H12	2.0925	1.0916	2.7401	3.9725	4.1557	5.0009	2.9324	3.3775	1.7735	1.7652	2.4047		3.4392
H13	1.9338	3.2073	2.2503	1.8581	0.9768	2.9829	2.2732	3.2026	4.0600	3.5894	2.7929	3.4392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.709	N1	C2	H10	109.298
N1	C2	H12	109.112	N1	C3	C4	111.187
N1	C3	H8	115.587	N1	C3	H11	107.938
C2	N1	C3	114.609	C2	N1	H7	109.558
C3	N1	H7	109.630	C3	C4	O5	113.001
C3	C4	O6	123.626	C4	C3	H8	108.250
C4	C3	H11	106.309	C4	O5	H13	105.606
O5	C4	O6	123.371	H8	C3	H11	107.103
H9	C2	H10	108.474	H9	C2	H12	108.121
H10	C2	H12	107.972

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: TPSSh/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	-0.246
2	C	-0.134
3	C	-0.066
4	C	0.261
5	O	-0.238
6	O	-0.306
7	H	0.123
8	H	0.081
9	H	0.063
10	H	0.085
11	H	0.088
12	H	0.083
13	H	0.207

	x	y	z	Total
	5.391	-0.216	-0.650	5.434
CHELPG
AIM
ESP

	x	y	z
x	9.500	0.335	0.032
y	0.335	7.466	0.014
z	0.032	0.014	5.903

<r²>	193.201
(<r²>)^1/2	13.900

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)