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	hartrees
Energy at 0K	-27.419580
Energy at 298.15K	-27.423242
HF Energy	-27.419580
Nuclear repulsion energy	34.625560

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'	3514	3514	3.58	189.42	0.32	0.49
2	A'	3129	3129	53.84	106.73	0.45	0.62
3	A'	2588	2588	11.73	140.42	0.34	0.51
4	A'	1639	1639	175.68	16.87	0.16	0.28
5	A'	1370	1370	24.19	12.26	0.21	0.34
6	A'	1161	1161	58.43	21.73	0.73	0.84
7	A'	900	900	68.76	7.94	0.62	0.77
8	A'	692	692	87.66	10.27	0.30	0.46
9	A'	416	416	19.24	5.53	0.46	0.63
10	A"	1074	1074	0.54	0.70	0.75	0.86
11	A"	746	746	135.78	1.64	0.75	0.86
12	A"	392	392	74.78	10.55	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.268	1.066
C2	0.000	0.809
S3	-0.634	-0.902
H4	1.490	2.073
H5	-0.823	1.539
H6	0.610	-1.503

	N1	C2	S3	H4	H5	H6
N1		1.2932	2.7364	1.0311	2.1437	2.6513
C2	1.2932		1.8249	1.9531	1.0997	2.3911
S3	2.7364	1.8249		3.6548	2.4475	1.3814
H4	1.0311	1.9531	3.6548		2.3738	3.6820
H5	2.1437	1.0997	2.4475	2.3738		3.3618
H6	2.6513	2.3911	1.3814	3.6820	3.3618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.771	N1	C2	H5	127.042
C2	N1	H4	113.869	C2	S3	H6	95.448
S3	C2	H5	111.187

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

using model chemistry: wB97X-D/CEP-31G

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	-0.109
2	C	-0.501
3	S	0.059
4	H	0.237
5	H	0.231
6	H	0.083

	x	y	z	Total
	-0.480	1.750	0.000	1.815
CHELPG
AIM
ESP

	x	y	z
x	5.799	1.512	0.000
y	1.512	6.517	0.000
z	0.000	0.000	1.722

<r²>	51.088
(<r²>)^1/2	7.148