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	hartrees
Energy at 0K	-492.617451
Energy at 298.15K	-492.621057
HF Energy	-492.471680
Nuclear repulsion energy	94.114431

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'	3719	3561	48.35	106.65	0.63	0.77
2	A'	3568	3417	57.10	179.49	0.15	0.26
3	A'	3117	2985	31.08	147.15	0.32	0.48
4	A'	1624	1555	199.86	5.42	0.65	0.79
5	A'	1469	1407	139.87	1.24	0.18	0.30
6	A'	1325	1269	93.52	4.32	0.64	0.78
7	A'	1139	1091	13.93	12.53	0.42	0.60
8	A'	890	853	10.04	16.25	0.23	0.38
9	A'	433	415	2.21	4.77	0.68	0.81
10	A"	963	923	23.93	0.92	0.75	0.86
11	A"	634	608	3.43	1.65	0.75	0.86
12	A"	267	256	181.55	1.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.643
S2	-0.780	-0.811
N3	1.335	0.823
H4	-0.551	1.597
H5	1.942	0.010
H6	1.745	1.748

	C1	S2	N3	H4	H5	H6
C1		1.6503	1.3469	1.1010	2.0424	2.0653
S2	1.6503		2.6724	2.4186	2.8428	3.5949
N3	1.3469	2.6724		2.0383	1.0143	1.0119
H4	1.1010	2.4186	2.0383		2.9547	2.3009
H5	2.0424	2.8428	1.0143	2.9547		1.7488
H6	2.0653	3.5949	1.0119	2.3009	1.7488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.092	C1	N3	H6	121.580
S2	C1	N3	125.859	S2	C1	H4	121.780
H5	N3	H6	119.328

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B2PLYP/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	C	-0.004
2	S	-0.230
3	N	-0.048
4	H	0.056
5	H	0.115
6	H	0.111

	x	y	z	Total
	3.233	3.016	0.000	4.421
CHELPG
AIM
ESP

	x	y	z
x	6.138	2.157	0.000
y	2.157	6.525	0.000
z	0.000	0.000	2.366

<r²>	67.547
(<r²>)^1/2	8.219

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)