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	hartrees
Energy at 0K	-490.211616
Energy at 298.15K	-490.215561
HF Energy	-490.211616
Nuclear repulsion energy	94.421880

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'	3661	3516	44.91	96.66	0.65	0.79
2	A'	3527	3388	64.22	155.80	0.16	0.27
3	A'	3120	2996	23.38	113.86	0.33	0.50
4	A'	1690	1623	147.50	6.69	0.75	0.85
5	A'	1496	1437	168.55	3.99	0.24	0.38
6	A'	1350	1297	135.46	4.65	0.52	0.68
7	A'	1187	1140	16.64	12.19	0.46	0.63
8	A'	902	866	13.78	11.90	0.28	0.44
9	A'	444	427	2.53	4.16	0.65	0.79
10	A"	994	955	28.73	0.92	0.75	0.86
11	A"	718	690	167.61	1.23	0.75	0.86
12	A"	555	533	165.03	1.03	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.639
S2	-0.779	-0.806
N3	1.332	0.819
H4	-0.555	1.580
H5	1.942	0.007
H6	1.747	1.745

	C1	S2	N3	H4	H5	H6
C1		1.6413	1.3446	1.0930	2.0424	2.0678
S2	1.6413		2.6645	2.3970	2.8398	3.5898
N3	1.3446	2.6645		2.0350	1.0160	1.0139
H4	1.0930	2.3970	2.0350		2.9516	2.3079
H5	2.0424	2.8398	1.0160	2.9516		1.7488
H6	2.0678	3.5898	1.0139	2.3079	1.7488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.161	C1	N3	H6	121.869
S2	C1	N3	126.051	S2	C1	H4	121.163
H5	N3	H6	118.970

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBE1PBE/3-21G

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	-0.101
2	S	-0.129
3	N	-0.730
4	H	0.249
5	H	0.362
6	H	0.348

	x	y	z	Total
	3.461	3.275	0.000	4.765
CHELPG
AIM
ESP

	x	y	z
x	5.618	2.100	0.000
y	2.100	6.035	0.000
z	0.000	0.000	1.931

<r²>	67.160
(<r²>)^1/2	8.195

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)