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	hartrees
Energy at 0K	-492.840007
Energy at 298.15K	-492.843721
HF Energy	-492.840007
Nuclear repulsion energy	94.157288

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'	3485	3350	2.44	215.62	0.31	0.48
2	A'	3079	2959	30.28	130.57	0.39	0.56
3	A'	2702	2597	0.94	108.75	0.27	0.43
4	A'	1710	1643	167.96	15.24	0.22	0.37
5	A'	1375	1322	26.67	3.96	0.12	0.22
6	A'	1193	1147	27.78	12.98	0.61	0.76
7	A'	917	881	45.43	5.28	0.50	0.67
8	A'	715	687	66.15	4.92	0.25	0.40
9	A'	420	404	16.79	3.30	0.44	0.62
10	A"	1060	1019	2.77	0.49	0.75	0.86
11	A"	733	704	65.70	3.48	0.75	0.86
12	A"	415	399	37.94	4.64	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.237	1.041
C2	0.000	0.773
S3	-0.614	-0.878
H4	1.370	2.056
H5	-0.828	1.501
H6	0.621	-1.433

	N1	C2	S3	H4	H5	H6
N1		1.2654	2.6655	1.0244	2.1152	2.5487
C2	1.2654		1.7613	1.8769	1.1021	2.2912
S3	2.6655	1.7613		3.5416	2.3882	1.3533
H4	1.0244	1.8769	3.5416		2.2665	3.5684
H5	2.1152	1.1021	2.3882	2.2665		3.2713
H6	2.5487	2.2912	1.3533	3.5684	3.2713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.599	N1	C2	H5	126.476
C2	N1	H4	109.651	C2	S3	H6	93.804
S3	C2	H5	110.925

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

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	-0.173
2	C	-0.049
3	S	-0.040
4	H	0.101
5	H	0.053
6	H	0.108

	x	y	z	Total
	-0.561	1.128	0.000	1.260
CHELPG
AIM
ESP

	x	y	z
x	5.681	1.147	0.000
y	1.147	6.553	0.000
z	0.000	0.000	2.424

<r²>	67.079
(<r²>)^1/2	8.190