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	hartrees
Energy at 0K	-492.869631
Energy at 298.15K	-492.873309
HF Energy	-492.869631
Nuclear repulsion energy	93.506879

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'	3460	3460	5.17	209.51	0.29	0.45
2	A'	3056	3056	25.23	129.15	0.37	0.54
3	A'	2648	2648	1.11	110.46	0.17	0.29
4	A'	1651	1651	198.34	25.28	0.21	0.34
5	A'	1370	1370	21.83	2.50	0.13	0.23
6	A'	1196	1196	28.21	13.45	0.35	0.51
7	A'	915	915	48.81	6.80	0.15	0.27
8	A'	694	694	75.36	7.91	0.08	0.15
9	A'	421	421	16.03	3.79	0.29	0.45
10	A"	1047	1047	1.82	0.34	0.75	0.86
11	A"	730	730	75.68	1.61	0.75	0.86
12	A"	383	383	27.93	0.14	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.239	1.063
C2	0.000	0.777
S3	-0.615	-0.888
H4	1.375	2.078
H5	-0.826	1.504
H6	0.613	-1.471

	N1	C2	S3	H4	H5	H6
N1		1.2715	2.6915	1.0235	2.1114	2.6103
C2	1.2715		1.7749	1.8927	1.1006	2.3296
S3	2.6915	1.7749		3.5714	2.4016	1.3586
H4	1.0235	1.8927	3.5714		2.2743	3.6294
H5	2.1114	1.1006	2.4016	2.2743		3.3045
H6	2.6103	2.3296	1.3586	3.6294	3.3045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.291	N1	C2	H5	125.611
C2	N1	H4	110.657	C2	S3	H6	95.125
S3	C2	H5	111.098

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

using model chemistry: B3LYPultrafine/daug-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	0.113
2	C	0.607
3	S	0.164
4	H	-0.236
5	H	-0.696
6	H	0.048

	x	y	z	Total
	-0.868	1.028	0.000	1.346
CHELPG
AIM
ESP

	x	y	z
x	7.223	1.332	0.000
y	1.332	8.033	0.000
z	0.000	0.000	4.969

<r²>	68.603
(<r²>)^1/2	8.283