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	hartrees
Energy at 0K	-323.638041
Energy at 298.15K	-323.647592
Nuclear repulsion energy	244.177905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3517	3394	5.16
2	A	3384	3265	392.34
3	A	3139	3029	17.63
4	A	3098	2990	0.99
5	A	3095	2986	32.52
6	A	3042	2935	18.72
7	A	2999	2894	73.07
8	A	1892	1826	367.60
9	A	1499	1446	16.49
10	A	1474	1423	81.18
11	A	1469	1418	59.41
12	A	1454	1403	164.33
13	A	1445	1394	74.24
14	A	1428	1378	56.26
15	A	1326	1280	9.20
16	A	1276	1231	4.08
17	A	1240	1197	16.95
18	A	1187	1145	38.75
19	A	1150	1110	14.12
20	A	1126	1087	9.89
21	A	1002	967	13.78
22	A	982	948	29.47
23	A	920	888	43.24
24	A	889	858	15.72
25	A	789	762	63.62
26	A	648	625	2.95
27	A	581	560	6.79
28	A	479	462	9.65
29	A	380	367	5.60
30	A	286	276	5.67
31	A	206	199	2.19
32	A	141	136	2.25
33	A	77	74	6.00

Atom	x (Å)	y (Å)	z (Å)
N1	1.194	0.237	-0.337
C2	2.515	-0.064	0.200
C3	0.155	-0.733	-0.005
C4	-1.221	-0.060	0.024
O5	-1.141	1.273	0.106
O6	-2.259	-0.670	0.007
H7	1.256	0.327	-1.352
H8	0.102	-1.616	-0.666
H9	2.917	-1.046	-0.117
H10	3.224	0.716	-0.114
H11	0.338	-1.113	1.014
H12	2.473	-0.054	1.301
H13	-0.165	1.446	0.070

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4580	1.4592	2.4593	2.5926	3.5861	1.0206	2.1753	2.1592	2.0981	2.0926	2.0985	1.8643
C2	1.4580		2.4620	3.7402	3.8943	4.8162	2.0368	2.9972	1.1075	1.1000	2.5501	1.1011	3.0796
C3	1.4592	2.4620		1.5318	2.3908	2.4145	2.0367	1.1042	2.7816	3.3958	1.1032	2.7464	2.2038
C4	2.4593	3.7402	1.5318		1.3377	1.2041	2.8595	2.1559	4.2556	4.5141	2.1255	3.9084	1.8395
O5	2.5926	3.8943	2.3908	1.3377		2.2435	2.9605	3.2384	4.6790	4.4059	2.9503	4.0313	0.9916
O6	3.5861	4.8162	2.4145	1.2041	2.2435		3.8978	2.6310	5.1905	5.6565	2.8200	4.9443	2.9771
H7	1.0206	2.0368	2.0367	2.8595	2.9605	3.8978		2.3613	2.4836	2.3575	2.9177	2.9432	2.3008
H8	2.1753	2.9972	1.1042	2.1559	3.2384	2.6310	2.3613		2.9236	3.9359	1.7698	3.4545	3.1606
H9	2.1592	1.1075	2.7816	4.2556	4.6790	5.1905	2.4836	2.9236		1.7893	2.8166	1.7867	3.9680
H10	2.0981	1.1000	3.3958	4.5141	4.4059	5.6565	2.3575	3.9359	1.7893		3.5983	1.7767	3.4719
H11	2.0926	2.5501	1.1032	2.1255	2.9503	2.8200	2.9177	1.7698	2.8166	3.5983		2.4010	2.7736
H12	2.0985	1.1011	2.7464	3.9084	4.0313	4.9443	2.9432	3.4545	1.7867	1.7767	2.4010		3.2751
H13	1.8643	3.0796	2.2038	1.8395	0.9916	2.9771	2.3008	3.1606	3.9680	3.4719	2.7736	3.2751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.928	N1	C2	H10	109.413
N1	C2	H12	109.376	N1	C3	C4	110.595
N1	C3	H8	115.429	N1	C3	H11	108.709
C2	N1	C3	115.119	C2	N1	H7	109.244
C3	N1	H7	109.153	C3	C4	O5	112.677
C3	C4	O6	123.458	C4	C3	H8	108.664
C4	C3	H11	106.401	C4	O5	H13	103.319
O5	C4	O6	123.844	H8	C3	H11	106.599
H9	C2	H10	108.300	H9	C2	H12	107.987
H10	C2	H12	107.644

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B3PW91/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	-0.305
2	C	-0.007
3	C	0.014
4	C	0.143
5	O	-0.168
6	O	-0.247
7	H	0.115
8	H	0.065
9	H	0.041
10	H	0.054
11	H	0.082
12	H	0.062
13	H	0.154

	x	y	z	Total
	5.328	-0.206	-0.588	5.365
CHELPG
AIM
ESP

	x	y	z
x	8.440	0.387	0.039
y	0.387	6.635	0.025
z	0.039	0.025	5.188

<r²>	197.864
(<r²>)^1/2	14.066

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)