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	hartrees
Energy at 0K	-491.298046
Energy at 298.15K	-491.301705
HF Energy	-491.298046
Nuclear repulsion energy	94.131072

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'	3403	3377	11.49	211.81	0.28	0.44
2	A'	2982	2959	21.01	154.40	0.36	0.53
3	A'	2574	2554	4.63	114.01	0.15	0.26
4	A'	1643	1631	193.23	22.68	0.20	0.33
5	A'	1302	1292	18.72	1.00	0.15	0.27
6	A'	1132	1123	29.62	14.77	0.37	0.54
7	A'	873	866	55.53	7.58	0.12	0.21
8	A'	709	703	63.56	7.93	0.17	0.28
9	A'	409	406	19.20	3.40	0.26	0.41
10	A"	992	985	1.15	0.73	0.75	0.86
11	A"	708	703	80.73	1.80	0.75	0.86
12	A"	412	409	29.95	0.05	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.245	1.028
C2	0.000	0.766
S3	-0.620	-0.870
H4	1.406	2.047
H5	-0.826	1.511
H6	0.632	-1.428

	N1	C2	S3	H4	H5	H6
N1		1.2720	2.6610	1.0316	2.1263	2.5310
C2	1.2720		1.7497	1.9021	1.1122	2.2834
S3	2.6610	1.7497		3.5517	2.3898	1.3714
H4	1.0316	1.9021	3.5517		2.2956	3.5598
H5	2.1263	1.1122	2.3898	2.2956		3.2809
H6	2.5310	2.2834	1.3714	3.5598	3.2809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.643	N1	C2	H5	126.075
C2	N1	H4	110.888	C2	S3	H6	93.241
S3	C2	H5	111.282

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

using model chemistry: SVWN/aug-cc-pVDZ

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	-0.206
2	C	0.331
3	S	0.095
4	H	0.007
5	H	-0.327
6	H	0.099

	x	y	z	Total
	-0.818	0.982	0.000	1.278
CHELPG
AIM
ESP

	x	y	z
x	7.341	1.355	0.000
y	1.355	8.130	0.000
z	0.000	0.000	4.852

<r²>	67.508
(<r²>)^1/2	8.216