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	hartrees
Energy at 0K	-492.776149
Energy at 298.15K	-492.779783
HF Energy	-492.776149
Nuclear repulsion energy	92.020277

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'	3444	3311	4.24	211.83	0.31	0.47
2	A'	3105	2985	31.97	104.53	0.40	0.57
3	A'	2497	2401	5.03	110.14	0.31	0.47
4	A'	1632	1569	172.75	12.56	0.14	0.25
5	A'	1370	1317	20.14	9.84	0.16	0.28
6	A'	1150	1105	60.56	19.63	0.71	0.83
7	A'	916	881	55.07	8.10	0.64	0.78
8	A'	656	631	95.89	10.40	0.30	0.46
9	A'	421	405	11.71	6.67	0.45	0.62
10	A"	1064	1023	0.06	0.49	0.75	0.86
11	A"	738	709	129.59	1.68	0.75	0.86
12	A"	382	367	59.17	9.17	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.258	1.072
C2	0.000	0.803
S3	-0.629	-0.900
H4	1.487	2.077
H5	-0.833	1.515
H6	0.603	-1.507

	N1	C2	S3	H4	H5	H6
N1		1.2870	2.7303	1.0303	2.1376	2.6612
C2	1.2870		1.8158	1.9579	1.0959	2.3874
S3	2.7303	1.8158		3.6526	2.4243	1.3737
H4	1.0303	1.9579	3.6526		2.3864	3.6912
H5	2.1376	1.0959	2.4243	2.3864		3.3461
H6	2.6612	2.3874	1.3737	3.6912	3.3461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.356	N1	C2	H5	127.369
C2	N1	H4	114.875	C2	S3	H6	95.930
S3	C2	H5	110.275

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

using model chemistry: B3LYP/SDD

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	-0.250
2	C	-0.403
3	S	0.039
4	H	0.247
5	H	0.243
6	H	0.123

	x	y	z	Total
	-0.485	1.547	0.000	1.621
CHELPG
AIM
ESP

	x	y	z
x	5.722	1.333	0.000
y	1.333	6.515	0.000
z	0.000	0.000	1.829

<r²>	70.200
(<r²>)^1/2	8.379