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	hartrees
Energy at 0K	-323.525201
Energy at 298.15K	-323.534746
HF Energy	-323.525201
Nuclear repulsion energy	245.103486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3560	3421	5.51
2	A	3486	3350	323.44
3	A	3133	3011	19.06
4	A	3095	2975	1.04
5	A	3091	2971	28.51
6	A	3048	2929	18.61
7	A	3003	2886	68.67
8	A	1888	1814	380.92
9	A	1517	1458	15.53
10	A	1494	1436	17.43
11	A	1488	1431	15.59
12	A	1470	1413	12.70
13	A	1454	1398	22.61
14	A	1435	1379	362.85
15	A	1345	1293	7.54
16	A	1292	1241	3.59
17	A	1240	1192	16.43
18	A	1192	1145	33.14
19	A	1162	1117	22.69
20	A	1141	1096	9.61
21	A	1008	969	12.73
22	A	986	947	24.71
23	A	904	869	52.94
24	A	892	857	17.10
25	A	780	750	65.01
26	A	650	625	3.21
27	A	583	561	7.97
28	A	484	465	10.01
29	A	377	362	5.31
30	A	284	273	5.64
31	A	205	197	2.21
32	A	136	131	2.71
33	A	71	68	5.89

Atom	x (Å)	y (Å)	z (Å)
N1	1.192	0.281	-0.285
C2	2.528	-0.086	0.156
C3	0.169	-0.701	0.024
C4	-1.217	-0.073	0.030
O5	-1.186	1.255	0.115
O6	-2.229	-0.707	-0.033
H7	1.201	0.461	-1.280
H8	0.143	-1.579	-0.629
H9	2.878	-1.045	-0.248
H10	3.234	0.690	-0.141
H11	0.342	-1.064	1.041
H12	2.543	-0.152	1.245
H13	-0.245	1.496	0.098

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4537	1.4512	2.4553	2.6010	3.5694	1.0113	2.1632	2.1451	2.0872	2.0714	2.0860	1.9208
C2	1.4537		2.4413	3.7471	3.9491	4.8008	2.0301	2.9215	1.0978	1.0900	2.5536	1.0911	3.1933
C3	1.4512	2.4413		1.5215	2.3812	2.3985	2.0285	1.0948	2.7440	3.3696	1.0938	2.7251	2.2372
C4	2.4553	3.7471	1.5215		1.3312	1.1953	2.8013	2.1332	4.2176	4.5189	2.1055	3.9521	1.8475
O5	2.6010	3.9491	2.3812	1.3312		2.2262	2.8766	3.2172	4.6838	4.4633	2.9273	4.1429	0.9719
O6	3.5694	4.8008	2.3985	1.1953	2.2262		3.8314	2.5961	5.1222	5.6392	2.8088	4.9709	2.9675
H7	1.0113	2.0301	2.0285	2.8013	2.8766	3.8314		2.3883	2.4790	2.3416	2.9072	2.9241	2.2500
H8	2.1632	2.9215	1.0948	2.1332	3.2172	2.5961	2.3883		2.8126	3.8655	1.7595	3.3629	3.1840
H9	2.1451	1.0978	2.7440	4.2176	4.6838	5.1222	2.4790	2.8126		1.7746	2.8450	1.7712	4.0412
H10	2.0872	1.0900	3.3696	4.5189	4.4633	5.6392	2.3416	3.8655	1.7746		3.5830	1.7622	3.5790
H11	2.0714	2.5536	1.0938	2.1055	2.9273	2.8088	2.9072	1.7595	2.8450	3.5830		2.3914	2.7908
H12	2.0860	1.0911	2.7251	3.9521	4.1429	4.9709	2.9241	3.3629	1.7712	1.7622	2.3914		3.4358
H13	1.9208	3.1933	2.2372	1.8475	0.9719	2.9675	2.2500	3.1840	4.0412	3.5790	2.7908	3.4358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.697	N1	C2	H10	109.449
N1	C2	H12	109.289	N1	C3	C4	111.343
N1	C3	H8	115.634	N1	C3	H11	108.136
C2	N1	C3	114.367	C2	N1	H7	109.580
C3	N1	H7	109.626	C3	C4	O5	113.004
C3	C4	O6	123.525	C4	C3	H8	108.132
C4	C3	H11	106.081	C4	O5	H13	105.618
O5	C4	O6	123.471	H8	C3	H11	107.012
H9	C2	H10	108.413	H9	C2	H12	108.030
H10	C2	H12	107.792

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: HSEh1PBE/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	-0.239
2	C	-0.199
3	C	-0.133
4	C	0.258
5	O	-0.226
6	O	-0.298
7	H	0.129
8	H	0.104
9	H	0.081
10	H	0.105
11	H	0.111
12	H	0.102
13	H	0.206

	x	y	z	Total
	5.396	-0.114	-0.643	5.435
CHELPG
AIM
ESP

	x	y	z
x	9.227	0.331	0.038
y	0.331	7.338	0.016
z	0.038	0.016	5.841

<r²>	191.765
(<r²>)^1/2	13.848

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)