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	hartrees
Energy at 0K	-492.887763
Energy at 298.15K	-492.891510
HF Energy	-492.887763
Nuclear repulsion energy	94.908660

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'	3740	3591	47.68	103.84	0.63	0.77
2	A'	3602	3458	62.32	183.53	0.16	0.27
3	A'	3118	2993	28.57	138.96	0.34	0.51
4	A'	1651	1585	216.27	3.81	0.63	0.77
5	A'	1480	1421	193.05	0.71	0.07	0.13
6	A'	1338	1285	107.80	2.42	0.59	0.74
7	A'	1150	1104	23.56	10.76	0.44	0.62
8	A'	899	863	17.84	15.14	0.23	0.37
9	A'	435	418	1.85	3.70	0.74	0.85
10	A"	967	929	33.22	0.71	0.75	0.86
11	A"	637	611	8.12	1.38	0.75	0.86
12	A"	380	365	207.75	0.77	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.636
S2	-0.771	-0.807
N3	1.321	0.823
H4	-0.559	1.571
H5	1.933	0.024
H6	1.722	1.744

	C1	S2	N3	H4	H5	H6
C1		1.6361	1.3342	1.0899	2.0272	2.0480
S2	1.6361		2.6527	2.3877	2.8290	3.5675
N3	1.3342	2.6527		2.0235	1.0065	1.0043
H4	1.0899	2.3877	2.0235		2.9332	2.2881
H5	2.0272	2.8290	1.0065	2.9332		1.7327
H6	2.0480	3.5675	1.0043	2.2881	1.7327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.346	C1	N3	H6	121.638
S2	C1	N3	126.218	S2	C1	H4	120.989
H5	N3	H6	119.016

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B1B95/6-311G**

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	-0.108
2	S	-0.172
3	N	-0.374
4	H	0.146
5	H	0.264
6	H	0.244

	x	y	z	Total
	3.370	3.225	0.000	4.664
CHELPG
AIM
ESP

	x	y	z
x	6.346	2.300	0.000
y	2.300	6.792	0.000
z	0.000	0.000	2.549

<r²>	66.986
(<r²>)^1/2	8.184

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)