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	hartrees
Energy at 0K	-492.872902
Energy at 298.15K	-492.876652
HF Energy	-492.872902
Nuclear repulsion energy	94.662475

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'	3738	3581	47.91	95.28	0.59	0.74
2	A'	3590	3439	54.12	217.86	0.11	0.19
3	A'	3128	2996	22.21	147.36	0.32	0.48
4	A'	1639	1570	222.81	3.53	0.60	0.75
5	A'	1465	1404	193.48	4.36	0.26	0.42
6	A'	1324	1268	87.05	4.77	0.60	0.75
7	A'	1137	1089	21.08	10.66	0.18	0.31
8	A'	899	861	14.82	20.01	0.11	0.19
9	A'	430	412	2.31	2.39	0.34	0.51
10	A"	961	921	29.00	1.51	0.75	0.86
11	A"	633	607	4.15	0.15	0.75	0.86
12	A"	390	373	171.73	0.09	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.640
S2	-0.775	-0.806
N3	1.326	0.818
H4	-0.556	1.585
H5	1.932	0.011
H6	1.736	1.738

	C1	S2	N3	H4	H5	H6
C1		1.6411	1.3383	1.0959	2.0320	2.0537
S2	1.6411		2.6558	2.4012	2.8277	3.5743
N3	1.3383	2.6558		2.0324	1.0089	1.0068
H4	1.0959	2.4012	2.0324		2.9439	2.2967
H5	2.0320	2.8277	1.0089	2.9439		1.7377
H6	2.0537	3.5743	1.0068	2.2967	1.7377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.267	C1	N3	H6	121.627
S2	C1	N3	125.799	S2	C1	H4	121.360
H5	N3	H6	119.106

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B1B95/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	C	0.450
2	S	-0.090
3	N	0.127
4	H	-0.376
5	H	-0.060
6	H	-0.051

	x	y	z	Total
	3.195	3.092	0.000	4.446
CHELPG
AIM
ESP

	x	y	z
x	8.063	1.856	0.000
y	1.856	7.984	0.000
z	0.000	0.000	4.799

<r²>	67.265
(<r²>)^1/2	8.202

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)