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	hartrees
Energy at 0K	-489.053425
Energy at 298.15K	-489.057121
HF Energy	-489.053425
Nuclear repulsion energy	92.870223

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'	3600	3260	3.91	255.92	0.32	0.49
2	A'	3294	2983	23.73	92.61	0.45	0.62
3	A'	2654	2403	2.18	133.42	0.37	0.54
4	A'	1827	1655	147.98	10.02	0.37	0.54
5	A'	1488	1348	42.16	9.98	0.16	0.28
6	A'	1261	1142	76.87	18.31	0.74	0.85
7	A'	985	892	57.32	12.81	0.74	0.85
8	A'	667	604	86.54	15.99	0.26	0.41
9	A'	438	397	13.56	7.94	0.48	0.65
10	A"	1213	1099	5.87	0.14	0.75	0.86
11	A"	809	733	111.65	4.55	0.75	0.86
12	A"	337	305	73.28	8.47	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.218	1.079
C2	0.000	0.820
S3	-0.611	-0.910
H4	1.463	2.062
H5	-0.823	1.513
H6	0.608	-1.489

	N1	C2	S3	H4	H5	H6
N1		1.2449	2.7016	1.0134	2.0865	2.6395
C2	1.2449		1.8346	1.9195	1.0760	2.3881
S3	2.7016	1.8346		3.6242	2.4322	1.3497
H4	1.0134	1.9195	3.6242		2.3516	3.6529
H5	2.0865	1.0760	2.4322	2.3516		3.3261
H6	2.6395	2.3881	1.3497	3.6529	3.3261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.448	N1	C2	H5	127.906
C2	N1	H4	116.038	C2	S3	H6	95.977
S3	C2	H5	110.646

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

using model chemistry: HF/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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Number	Element	Mulliken
1	N	-0.602
2	C	-0.177
3	S	0.104
4	H	0.312
5	H	0.250
6	H	0.112

	x	y	z	Total
	-0.087	2.096	0.000	2.097
CHELPG
AIM
ESP

	x	y	z
x	5.244	1.056	0.000
y	1.056	5.824	0.000
z	0.000	0.000	1.664

<r²>	69.633
(<r²>)^1/2	8.345