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	hartrees
Energy at 0K	-492.867612
Energy at 298.15K	-492.871378
HF Energy	-492.867612
Nuclear repulsion energy	94.929345

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'	3746	3581	51.83	80.79	0.61	0.76
2	A'	3607	3448	61.92	148.88	0.13	0.23
3	A'	3122	2984	21.49	120.28	0.32	0.48
4	A'	1650	1578	202.32	4.17	0.72	0.84
5	A'	1480	1415	181.00	0.48	0.48	0.65
6	A'	1330	1272	129.58	2.80	0.41	0.58
7	A'	1155	1104	24.51	8.28	0.40	0.57
8	A'	899	860	18.26	16.25	0.17	0.30
9	A'	440	421	2.23	4.04	0.62	0.77
10	A"	981	938	23.76	1.12	0.75	0.86
11	A"	642	614	6.80	0.93	0.75	0.86
12	A"	385	368	179.71	0.27	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.637
S2	-0.773	-0.805
N3	1.323	0.818
H4	-0.555	1.574
H5	1.929	0.016
H6	1.727	1.736

	C1	S2	N3	H4	H5	H6
C1		1.6362	1.3351	1.0889	2.0268	2.0473
S2	1.6362		2.6505	2.3889	2.8236	3.5648
N3	1.3351	2.6505		2.0245	1.0058	1.0032
H4	1.0889	2.3889	2.0245		2.9327	2.2886
H5	2.0268	2.8236	1.0058	2.9327		1.7322
H6	2.0473	3.5648	1.0032	2.2886	1.7322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.290	C1	N3	H6	121.577
S2	C1	N3	125.960	S2	C1	H4	121.162
H5	N3	H6	119.134

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.038
2	S	-0.286
3	N	-0.129
4	H	0.133
5	H	0.164
6	H	0.156

	x	y	z	Total
	3.288	3.204	0.000	4.591
CHELPG
AIM
ESP

	x	y	z
x	6.791	2.053	0.000
y	2.053	7.053	0.000
z	0.000	0.000	3.440

<r²>	66.748
(<r²>)^1/2	8.170

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)