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	hartrees
Energy at 0K	-530.660126
Energy at 298.15K
HF Energy	-530.660126
Nuclear repulsion energy	155.782327

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	3965	3586	49.51	56.67	0.72	0.84
2	A	3835	3468	81.08	100.62	0.16	0.28
3	A	3327	3009	5.55	41.39	0.68	0.81
4	A	3246	2935	25.16	77.55	0.75	0.86
5	A	3190	2885	23.70	146.60	0.05	0.10
6	A	1833	1658	187.35	2.88	0.74	0.85
7	A	1626	1471	11.07	9.20	0.75	0.85
8	A	1609	1455	16.71	11.78	0.68	0.81
9	A	1546	1398	25.09	4.76	0.70	0.83
10	A	1494	1351	381.59	1.69	0.15	0.27
11	A	1452	1313	75.25	1.78	0.75	0.85
12	A	1139	1030	2.39	1.83	0.63	0.77
13	A	1119	1012	14.33	2.92	0.57	0.73
14	A	1060	959	82.55	1.72	0.27	0.42
15	A	771	698	29.29	13.24	0.12	0.22
16	A	690	624	29.55	0.81	0.74	0.85
17	A	554	501	0.48	4.97	0.75	0.86
18	A	469	425	5.16	2.24	0.74	0.85
19	A	433	391	245.00	0.20	0.68	0.81
20	A	403	364	3.40	1.36	0.74	0.85
21	A	56	51	0.31	1.06	0.72	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.068	-0.014
S2	-1.361	-0.119	0.001
C3	1.236	-1.100	-0.001
N4	0.869	1.259	-0.001
H5	0.757	-1.982	-0.393
H6	2.134	-0.889	-0.573
H7	1.526	-1.296	1.027
H8	1.855	1.361	-0.002
H9	0.311	2.079	0.029

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6552	1.5078	1.3274	2.1378	2.1570	2.1188	2.0351	2.0111
S2	1.6552		2.7767	2.6218	2.8485	3.6245	3.2827	3.5405	2.7615
C3	1.5078	2.7767		2.3878	1.0771	1.0851	1.0855	2.5373	3.3109
N4	1.3274	2.6218	2.3878		3.2664	2.5576	2.8316	0.9915	0.9920
H5	2.1378	2.8485	1.0771	3.2664		1.7664	1.7541	3.5395	4.1066
H6	2.1570	3.6245	1.0851	2.5576	1.7664		1.7590	2.3374	3.5345
H7	2.1188	3.2827	1.0855	2.8316	1.7541	1.7590		2.8678	3.7230
H8	2.0351	3.5405	2.5373	0.9915	3.5395	2.3374	2.8678		1.7037
H9	2.0111	2.7615	3.3109	0.9920	4.1066	3.5345	3.7230	1.7037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.486	C1	C3	H6	111.547
C1	C3	H7	108.487	C1	N4	H8	122.047
C1	N4	H9	119.542	S2	C1	C3	122.706
S2	C1	N4	122.672	C3	C1	N4	114.597
H5	C3	H6	109.557	H5	C3	H7	108.413
H6	C3	H7	108.266	H8	N4	H9	118.399

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HF/6-311G*

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	0.176
2	S	-0.277
3	C	-0.651
4	N	-0.811
5	H	0.278
6	H	0.220
7	H	0.253
8	H	0.391
9	H	0.422

	x	y	z	Total
	5.211	1.480	0.087	5.418
CHELPG
AIM
ESP

	x	y	z
x	9.581	0.703	-0.032
y	0.703	6.061	0.005
z	-0.032	0.005	3.827

<r²>	108.192
(<r²>)^1/2	10.402

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)