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	hartrees
Energy at 0K	-323.627736
Energy at 298.15K	-323.637275
Nuclear repulsion energy	244.689593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3528	3391	5.03
2	A	3445	3312	360.46
3	A	3149	3027	18.29
4	A	3106	2986	7.29
5	A	3102	2982	28.24
6	A	3050	2932	18.65
7	A	3009	2893	71.02
8	A	1906	1832	364.12
9	A	1498	1439	16.63
10	A	1471	1414	41.01
11	A	1467	1410	61.87
12	A	1450	1394	170.91
13	A	1443	1387	102.19
14	A	1426	1371	67.67
15	A	1324	1273	11.91
16	A	1274	1224	3.79
17	A	1243	1195	11.29
18	A	1194	1148	38.62
19	A	1150	1106	12.22
20	A	1125	1081	9.69
21	A	1001	962	3.26
22	A	987	949	34.76
23	A	905	870	49.79
24	A	895	861	14.30
25	A	782	751	65.52
26	A	649	624	3.05
27	A	581	558	7.01
28	A	477	458	9.76
29	A	377	362	5.55
30	A	280	269	4.48
31	A	206	198	2.19
32	A	139	134	2.19
33	A	80	77	6.12

Atom	x (Å)	y (Å)	z (Å)
N1	1.191	0.246	-0.328
C2	2.515	-0.068	0.184
C3	0.161	-0.721	0.015
C4	-1.217	-0.063	0.024
O5	-1.156	1.268	0.110
O6	-2.247	-0.682	-0.011
H7	1.236	0.342	-1.342
H8	0.117	-1.617	-0.625
H9	2.904	-1.048	-0.149
H10	3.224	0.710	-0.130
H11	0.342	-1.075	1.041
H12	2.488	-0.071	1.283
H13	-0.187	1.458	0.090

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4541	1.4543	2.4537	2.5967	3.5752	1.0189	2.1713	2.1540	2.0941	2.0836	2.0921	1.8819
C2	1.4541		2.4496	3.7360	3.9071	4.8055	2.0324	2.9674	1.1054	1.0977	2.5438	1.0991	3.1048
C3	1.4543	2.4496		1.5265	2.3863	2.4076	2.0310	1.1021	2.7677	3.3839	1.1013	2.7292	2.2070
C4	2.4537	3.7360	1.5265		1.3353	1.2016	2.8370	2.1486	4.2406	4.5105	2.1191	3.9133	1.8381
O5	2.5967	3.9071	2.3863	1.3353		2.2375	2.9474	3.2379	4.6806	4.4215	2.9322	4.0549	0.9871
O6	3.5752	4.8055	2.4076	1.2016	2.2375		3.8667	2.6155	5.1655	5.6461	2.8222	4.9462	2.9715
H7	1.0189	2.0324	2.0310	2.8370	2.9474	3.8667		2.3671	2.4763	2.3565	2.9127	2.9365	2.3066
H8	2.1713	2.9674	1.1021	2.1486	3.2379	2.6155	2.3671		2.8837	3.9127	1.7669	3.4133	3.1714
H9	2.1540	1.1054	2.7677	4.2406	4.6806	5.1655	2.4763	2.8837		1.7861	2.8249	1.7826	3.9860
H10	2.0941	1.0977	3.3839	4.5105	4.4215	5.6461	2.3565	3.9127	1.7861		3.5859	1.7737	3.4990
H11	2.0836	2.5438	1.1013	2.1191	2.9322	2.8222	2.9127	1.7669	2.8249	3.5859		2.3812	2.7565
H12	2.0921	1.0991	2.7292	3.9133	4.0549	4.9462	2.9365	3.4133	1.7826	1.7737	2.3812		3.3039
H13	1.8819	3.1048	2.2070	1.8381	0.9871	2.9715	2.3066	3.1714	3.9860	3.4990	2.7565	3.3039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.926	N1	C2	H10	109.508
N1	C2	H12	109.265	N1	C3	C4	110.782
N1	C3	H8	115.593	N1	C3	H11	108.443
C2	N1	C3	114.756	C2	N1	H7	109.273
C3	N1	H7	109.141	C3	C4	O5	112.828
C3	C4	O6	123.466	C4	C3	H8	108.572
C4	C3	H11	106.370	C4	O5	H13	103.629
O5	C4	O6	123.683	H8	C3	H11	106.614
H9	C2	H10	108.337	H9	C2	H12	107.927
H10	C2	H12	107.688

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B1B95/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	-0.299
2	C	0.028
3	C	0.037
4	C	0.132
5	O	-0.162
6	O	-0.240
7	H	0.109
8	H	0.052
9	H	0.030
10	H	0.042
11	H	0.072
12	H	0.050
13	H	0.151

	x	y	z	Total
	5.241	-0.133	-0.534	5.270
CHELPG
AIM
ESP

	x	y	z
x	8.405	0.391	0.051
y	0.391	6.625	0.028
z	0.051	0.028	5.185

<r²>	191.897
(<r²>)^1/2	13.853

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)