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	hartrees
Energy at 0K	-492.673101
Energy at 298.15K	-492.676750
HF Energy	-492.673101
Nuclear repulsion energy	92.389055

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'	3447	3301	0.82	247.10	0.32	0.48
2	A'	3121	2989	28.04	127.08	0.45	0.62
3	A'	2543	2436	8.74	127.77	0.36	0.53
4	A'	1680	1609	169.08	7.67	0.22	0.36
5	A'	1383	1325	19.57	10.41	0.19	0.33
6	A'	1152	1103	63.83	17.89	0.75	0.85
7	A'	901	863	64.08	8.02	0.66	0.80
8	A'	665	637	97.60	9.37	0.31	0.47
9	A'	424	406	12.47	5.77	0.46	0.63
10	A"	1070	1024	1.84	0.18	0.75	0.86
11	A"	743	712	116.92	4.02	0.75	0.86
12	A"	383	367	62.31	3.57	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.246	1.065
C2	0.000	0.808
S3	-0.624	-0.900
H4	1.481	2.064
H5	-0.834	1.514
H6	0.621	-1.483

	N1	C2	S3	H4	H5	H6
N1		1.2726	2.7134	1.0261	2.1280	2.6238
C2	1.2726		1.8185	1.9419	1.0929	2.3734
S3	2.7134	1.8185		3.6358	2.4235	1.3750
H4	1.0261	1.9419	3.6358		2.3789	3.6499
H5	2.1280	1.0929	2.4235	2.3789		3.3316
H6	2.6238	2.3734	1.3750	3.6499	3.3316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.755	N1	C2	H5	128.056
C2	N1	H4	114.872	C2	S3	H6	94.995
S3	C2	H5	110.189

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

using model chemistry: B3PW91/6-31G

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	-0.466
2	C	-0.242
3	S	0.113
4	H	0.295
5	H	0.200
6	H	0.100

	x	y	z	Total
	-0.246	1.738	0.000	1.755
CHELPG
AIM
ESP

	x	y	z
x	5.806	1.307	0.000
y	1.307	6.496	0.000
z	0.000	0.000	2.190

<r²>	69.579
(<r²>)^1/2	8.341