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	hartrees
Energy at 0K	-492.840922
Energy at 298.15K	-492.844595
HF Energy	-492.840922
Nuclear repulsion energy	93.897129

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'	3462	3340	1.38	198.12	0.31	0.48
2	A'	3048	2941	30.90	101.74	0.42	0.59
3	A'	2673	2579	0.38	93.71	0.29	0.45
4	A'	1675	1616	162.88	14.99	0.25	0.40
5	A'	1378	1330	24.12	5.04	0.14	0.25
6	A'	1192	1150	34.44	13.91	0.64	0.78
7	A'	922	890	47.08	5.01	0.45	0.62
8	A'	691	667	71.47	6.16	0.18	0.30
9	A'	420	405	15.50	3.21	0.42	0.59
10	A"	1060	1023	4.18	0.54	0.75	0.86
11	A"	731	706	61.77	4.56	0.75	0.86
12	A"	390	376	32.66	0.32	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.233	1.060
C2	0.000	0.775
S3	-0.611	-0.885
H4	1.366	2.073
H5	-0.833	1.488
H6	0.607	-1.463

	N1	C2	S3	H4	H5	H6
N1		1.2660	2.6806	1.0214	2.1101	2.5998
C2	1.2660		1.7688	1.8846	1.0963	2.3187
S3	2.6806	1.7688		3.5579	2.3832	1.3480
H4	1.0214	1.8846	3.5579		2.2757	3.6165
H5	2.1101	1.0963	2.3832	2.2757		3.2833
H6	2.5998	2.3187	1.3480	3.6165	3.2833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.228	N1	C2	H5	126.414
C2	N1	H4	110.499	C2	S3	H6	95.181
S3	C2	H5	110.358

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.385
2	C	0.031
3	S	-0.193
4	H	0.236
5	H	0.125
6	H	0.185

	x	y	z	Total
	-0.637	1.098	0.000	1.269
CHELPG
AIM
ESP

	x	y	z
x	5.856	1.295	0.000
y	1.295	6.780	0.000
z	0.000	0.000	3.276

<r²>	67.677
(<r²>)^1/2	8.227