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	hartrees
Energy at 0K	-530.636065
Energy at 298.15K
HF Energy	-530.636065
Nuclear repulsion energy	156.005147

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	3958	3584	64.37	51.94	0.72	0.83
2	A	3821	3460	92.56	90.83	0.13	0.23
3	A	3324	3009	2.94	36.77	0.67	0.81
4	A	3232	2926	14.62	74.80	0.75	0.86
5	A	3172	2872	17.45	131.75	0.05	0.10
6	A	1792	1623	190.00	4.15	0.69	0.81
7	A	1606	1455	8.16	9.49	0.75	0.86
8	A	1595	1444	18.11	13.15	0.71	0.83
9	A	1533	1388	36.65	8.48	0.47	0.64
10	A	1488	1347	343.39	1.18	0.55	0.71
11	A	1437	1302	62.36	1.58	0.56	0.72
12	A	1127	1021	1.17	0.85	0.74	0.85
13	A	1106	1001	22.88	2.16	0.39	0.56
14	A	1063	962	56.40	1.90	0.64	0.78
15	A	770	697	24.16	14.29	0.07	0.14
16	A	683	618	16.95	0.42	0.75	0.86
17	A	567	514	0.02	3.40	0.75	0.85
18	A	461	418	2.24	1.92	0.66	0.80
19	A	416	377	190.25	0.23	0.75	0.86
20	A	401	363	5.24	1.46	0.65	0.79
21	A	30	28	0.09	0.46	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	0.067	-0.007
S2	-1.358	-0.122	0.000
C3	1.239	-1.097	-0.001
N4	0.862	1.260	-0.002
H5	0.712	-2.020	-0.175
H6	2.005	-0.962	-0.760
H7	1.729	-1.145	0.968
H8	1.849	1.359	0.000
H9	0.299	2.077	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6483	1.5087	1.3273	2.1388	2.1456	2.1269	2.0328	2.0095
S2	1.6483		2.7740	2.6152	2.8142	3.5486	3.3935	3.5325	2.7532
C3	1.5087	2.7740		2.3866	1.0777	1.0866	1.0869	2.5306	3.3098
N4	1.3273	2.6152	2.3866		3.2883	2.6111	2.7342	0.9917	0.9924
H5	2.1388	2.8142	1.0777	3.2883		1.7700	1.7631	3.5700	4.1224
H6	2.1456	3.5486	1.0866	2.6111	1.7700		1.7591	2.4475	3.5706
H7	2.1269	3.3935	1.0869	2.7342	1.7631	1.7591		2.6874	3.6509
H8	2.0328	3.5325	2.5306	0.9917	3.5700	2.4475	2.6874		1.7081
H9	2.0095	2.7532	3.3098	0.9924	4.1224	3.5706	3.6509	1.7081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.464	C1	C3	H6	110.474
C1	C3	H7	108.966	C1	N4	H8	121.797
C1	N4	H9	119.360	S2	C1	C3	122.899
S2	C1	N4	122.645	C3	C1	N4	114.450
H5	C3	H6	109.738	H5	C3	H7	109.083
H6	C3	H7	108.064	H8	N4	H9	118.834

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HF/6-31G(2df,p)

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	0.342
2	S	-0.465
3	C	-0.467
4	N	-0.569
5	H	0.197
6	H	0.156
7	H	0.169
8	H	0.309
9	H	0.327

	x	y	z	Total
	4.992	1.458	0.051	5.201
CHELPG
AIM
ESP

	x	y	z
x	9.298	0.600	-0.011
y	0.600	6.390	-0.005
z	-0.011	-0.005	4.528

<r²>	107.486
(<r²>)^1/2	10.368

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)