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	hartrees
Energy at 0K	-530.533088
Energy at 298.15K
HF Energy	-530.533088
Nuclear repulsion energy	153.902444

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	3953	3569	60.75	59.35	0.72	0.84
2	A	3819	3448	94.83	99.36	0.16	0.28
3	A	3310	2988	2.58	58.01	0.72	0.84
4	A	3286	2967	18.52	67.78	0.68	0.81
5	A	3206	2895	20.56	128.23	0.03	0.06
6	A	1853	1673	194.66	4.42	0.71	0.83
7	A	1650	1490	10.00	17.40	0.59	0.74
8	A	1624	1466	12.95	19.65	0.75	0.85
9	A	1582	1429	26.30	6.15	0.71	0.83
10	A	1537	1388	276.75	7.23	0.32	0.49
11	A	1482	1339	110.84	0.51	0.21	0.35
12	A	1189	1073	10.32	0.57	0.71	0.83
13	A	1162	1050	6.61	3.90	0.67	0.80
14	A	1043	942	59.97	6.48	0.10	0.17
15	A	866	782	339.84	0.12	0.74	0.85
16	A	735	663	32.86	7.99	0.14	0.25
17	A	648	585	43.36	1.49	0.75	0.86
18	A	549	496	21.20	5.38	0.75	0.86
19	A	473	427	4.02	2.40	0.61	0.76
20	A	391	353	3.74	4.02	0.71	0.83
21	A	15	13	2.55	0.15	0.66	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	0.071	-0.004
S2	-1.388	-0.106	0.000
C3	1.235	-1.119	-0.000
N4	0.903	1.261	0.000
H5	0.965	-1.785	-0.807
H6	2.277	-0.842	-0.100
H7	1.103	-1.665	0.924
H8	1.890	1.369	-0.002
H9	0.343	2.082	0.007

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7156	1.5015	1.3262	2.1229	2.1636	2.1192	2.0385	2.0115
S2	1.7156		2.8115	2.6680	3.0014	3.7402	3.0810	3.5947	2.7903
C3	1.5015	2.8115		2.4028	1.0802	1.0834	1.0821	2.5724	3.3226
N4	1.3262	2.6680	2.4028		3.1516	2.5147	3.0752	0.9930	0.9937
H5	2.1229	3.0014	1.0802	3.1516		1.7633	1.7410	3.3834	4.0002
H6	2.1636	3.7402	1.0834	2.5147	1.7633		1.7620	2.2470	3.5079
H7	2.1192	3.0810	1.0821	3.0752	1.7410	1.7620		3.2683	3.9321
H8	2.0385	3.5947	2.5724	0.9930	3.3834	2.2470	3.2683		1.7035
H9	2.0115	2.7903	3.3226	0.9937	4.0002	3.5079	3.9321	1.7035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.549	C1	C3	H6	112.656
C1	C3	H7	109.146	C1	N4	H8	122.382
C1	N4	H9	119.556	S2	C1	C3	121.694
S2	C1	N4	122.074	C3	C1	N4	116.231
H5	C3	H6	109.174	H5	C3	H7	107.252
H6	C3	H7	108.916	H8	N4	H9	118.062

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HF/6-31G

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	0.087
2	S	-0.141
3	C	-0.516
4	N	-0.838
5	H	0.226
6	H	0.161
7	H	0.223
8	H	0.389
9	H	0.410

	x	y	z	Total
	5.692	1.400	0.027	5.862
CHELPG
AIM
ESP

	x	y	z
x	8.960	0.823	-0.008
y	0.823	5.556	-0.006
z	-0.008	-0.006	3.350

<r²>	110.413
(<r²>)^1/2	10.508

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)