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	hartrees
Energy at 0K	-492.699106
Energy at 298.15K	-492.702816
HF Energy	-492.499770
Nuclear repulsion energy	94.235828

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'	3488	3334	3.49	203.22	0.30	0.46
2	A'	3085	2949	28.57	122.31	0.38	0.55
3	A'	2706	2587	1.44	100.87	0.23	0.38
4	A'	1648	1575	153.99	16.55	0.24	0.38
5	A'	1389	1328	24.88	5.74	0.08	0.15
6	A'	1206	1153	31.69	11.23	0.50	0.67
7	A'	932	891	51.36	4.16	0.36	0.53
8	A'	710	678	70.09	4.76	0.15	0.27
9	A'	426	407	17.13	3.40	0.38	0.55
10	A"	1070	1023	2.76	0.36	0.75	0.86
11	A"	739	706	71.27	2.41	0.75	0.86
12	A"	395	378	32.71	1.82	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.235	1.050
C2	0.000	0.770
S3	-0.613	-0.880
H4	1.371	2.058
H5	-0.814	1.493
H6	0.604	-1.446

	N1	C2	S3	H4	H5	H6
N1		1.2664	2.6718	1.0171	2.0963	2.5742
C2	1.2664		1.7597	1.8809	1.0888	2.2963
S3	2.6718	1.7597		3.5445	2.3812	1.3419
H4	1.0171	1.8809	3.5445		2.2564	3.5865
H5	2.0963	1.0888	2.3812	2.2564		3.2628
H6	2.5742	2.2963	1.3419	3.5865	3.2628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.164	N1	C2	H5	125.599
C2	N1	H4	110.440	C2	S3	H6	94.561
S3	C2	H5	111.236

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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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