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	hartrees
Energy at 0K	-487.209528
Energy at 298.15K
HF Energy	-487.209528
Nuclear repulsion energy	93.711806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3966	3486	8.89
2	A'	3740	3287	57.06
3	A'	3337	2933	9.31
4	A'	1754	1541	101.14
5	A'	1605	1410	90.59
6	A'	1375	1209	92.32
7	A'	1205	1059	5.19
8	A'	970	852	0.53
9	A'	430	378	1.97
10	A"	950	835	10.80
11	A"	577	507	3.38
12	A"	313i	275i	244.71

Atom	x (Å)	y (Å)
C1	0.000	0.622
S2	-0.822	-0.766
N3	1.391	0.756
H4	-0.454	1.635
H5	2.002	-0.079
H6	1.857	1.679

	C1	S2	N3	H4	H5	H6
C1		1.6132	1.3979	1.1095	2.1214	2.1371
S2	1.6132		2.6861	2.4288	2.9062	3.6274
N3	1.3979	2.6861		2.0436	1.0346	1.0342
H4	1.1095	2.4288	2.0436		2.9946	2.3114
H5	2.1214	2.9062	1.0346	2.9946		1.7645
H6	2.1371	3.6274	1.0342	2.3114	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	120.680	C1	N3	H6	122.265
S2	C1	N3	126.117	S2	C1	H4	125.244
H5	N3	H6	117.055

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: mPW1PW91/STO-3G

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	-0.110
2	S	-0.010
3	N	-0.371
4	H	0.070
5	H	0.211
6	H	0.208

	x	y	z	Total
	2.419	1.651	0.000	2.928
CHELPG
AIM
ESP

	x	y	z
x	3.453	1.573	0.000
y	1.573	3.460	0.000
z	0.000	0.000	0.667

<r²>	66.299
(<r²>)^1/2	8.142

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)