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	hartrees
Energy at 0K	-490.019121
Energy at 298.15K	-490.022722
HF Energy	-489.926137
Nuclear repulsion energy	91.758911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3334	3174	0.54	265.73	0.31	0.47
2	A'	3118	2968	29.00	109.08	0.48	0.65
3	A'	2484	2365	5.94	108.94	0.36	0.53
4	A'	1639	1560	127.29	2.34	0.23	0.38
5	A'	1375	1309	21.60	8.94	0.17	0.30
6	A'	1168	1112	86.34	20.40	0.75	0.86
7	A'	908	864	56.74	10.27	0.68	0.81
8	A'	611	582	101.61	12.60	0.32	0.48
9	A'	408	389	6.81	6.58	0.45	0.62
10	A"	1083	1031	1.74	0.50	0.75	0.86
11	A"	741	705	98.04	3.98	0.75	0.86
12	A"	371	353	56.84	8.15	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.247	1.071
C2	0.000	0.830
S3	-0.625	-0.914
H4	1.483	2.077
H5	-0.842	1.520
H6	0.633	-1.460

	N1	C2	S3	H4	H5	H6
N1		1.2701	2.7285	1.0333	2.1369	2.6044
C2	1.2701		1.8522	1.9379	1.0890	2.3753
S3	2.7285	1.8522		3.6592	2.4434	1.3713
H4	1.0333	1.9379	3.6592		2.3912	3.6376
H5	2.1369	1.0890	2.4434	2.3912		3.3249
H6	2.6044	2.3753	1.3713	3.6376	3.3249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	120.689	N1	C2	H5	129.702
C2	N1	H4	114.171	C2	S3	H6	93.735
S3	C2	H5	109.609

All results from a given calculation for NHCHSH (Methanimidothioic acid)

using model chemistry: B2PLYP=FULL/3-21G

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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