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	hartrees
Energy at 0K	-532.220658
Energy at 298.15K
HF Energy	-532.220658
Nuclear repulsion energy	155.809113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3746	3746	42.19
2	A	3612	3612	48.71
3	A	3191	3191	1.37
4	A	3106	3106	7.40
5	A	3046	3046	15.41
6	A	1645	1645	179.06
7	A	1488	1488	10.81
8	A	1482	1482	18.98
9	A	1415	1415	143.27
10	A	1392	1392	131.26
11	A	1339	1339	41.56
12	A	1034	1034	2.32
13	A	1022	1022	21.70
14	A	999	999	9.72
15	A	751	751	7.36
16	A	624	624	5.69
17	A	521	521	3.92
18	A	427	427	1.11
19	A	379	379	2.25
20	A	361	361	159.81
21	A	53	53	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.060	-0.006
S2	-1.357	-0.117	0.000
C3	1.229	-1.100	-0.001
N4	0.869	1.262	0.000
H5	0.694	-2.027	-0.169
H6	1.997	-0.980	-0.767
H7	1.731	-1.157	0.968
H8	1.868	1.362	-0.007
H9	0.298	2.088	0.015

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6434	1.5004	1.3398	2.1338	2.1494	2.1319	2.0553	2.0290
S2	1.6434		2.7662	2.6179	2.8070	3.5474	3.3992	3.5472	2.7573
C3	1.5004	2.7662		2.3893	1.0835	1.0921	1.0924	2.5431	3.3217
N4	1.3398	2.6179	2.3893		3.2977	2.6250	2.7448	1.0041	1.0045
H5	2.1338	2.8070	1.0835	3.2977		1.7756	1.7679	3.5895	4.1382
H6	2.1494	3.5474	1.0921	2.6250	1.7756		1.7643	2.4655	3.5939
H7	2.1319	3.3992	1.0924	2.7448	1.7679	1.7643		2.7044	3.6741
H8	2.0553	3.5472	2.5431	1.0041	3.5895	2.4655	2.7044		1.7300
H9	2.0290	2.7573	3.3217	1.0045	4.1382	3.5939	3.6741	1.7300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.302	C1	C3	H6	111.027
C1	C3	H7	109.622	C1	N4	H8	121.881
C1	N4	H9	119.189	S2	C1	C3	123.200
S2	C1	N4	122.367	C3	C1	N4	114.428
H5	C3	H6	109.400	H5	C3	H7	108.690
H6	C3	H7	107.733	H8	N4	H9	118.930

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	0.472
2	S	-0.457
3	C	-0.079
4	N	-0.707
5	H	0.140
6	H	0.141
7	H	0.148
8	H	0.172
9	H	0.171

	x	y	z	Total
	4.327	1.364	0.030	4.538
CHELPG
AIM
ESP

	x	y	z
x	11.047	0.550	0.013
y	0.550	8.591	-0.016
z	0.013	-0.016	6.194

<r²>	107.577
(<r²>)^1/2	10.372

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)