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	hartrees
Energy at 0K	-514.660549
Energy at 298.15K	-514.667403
HF Energy	-514.660549
Nuclear repulsion energy	161.052678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3359	3045	5.96
2	A	3297	2988	17.73
3	A	3272	2966	20.06
4	A	3243	2939	17.84
5	A	3218	2917	23.75
6	A	3158	2862	38.15
7	A	1617	1466	3.60
8	A	1613	1462	6.39
9	A	1599	1450	5.09
10	A	1545	1401	2.59
11	A	1498	1358	7.38
12	A	1290	1170	2.52
13	A	1268	1149	3.99
14	A	1210	1097	21.57
15	A	1164	1055	5.11
16	A	1111	1007	2.57
17	A	1016	921	2.04
18	A	995	902	1.76
19	A	943	855	1.43
20	A	702	636	2.97
21	A	647	587	44.06
22	A	410	372	0.11
23	A	327	296	1.88
24	A	248	225	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.775	-0.287	-0.177
C2	-0.506	0.161	0.497
C3	0.393	1.134	-0.148
S4	1.075	-0.529	-0.055
H5	-1.645	-0.380	-1.247
H6	-2.111	-1.243	0.203
H7	-2.559	0.440	0.010
H8	-0.583	0.236	1.565
H9	0.139	1.487	-1.130
H10	0.887	1.880	0.447

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5050	2.5920	2.8624	1.0818	1.0831	1.0856	2.1746	2.7777	3.4880
C2	1.5050		1.4734	1.8112	2.1526	2.1531	2.1286	1.0734	2.1959	2.2129
C3	2.5920	1.4734		1.7994	2.7667	3.4709	3.0369	2.1666	1.0744	1.0742
S4	2.8624	1.8112	1.7994		2.9735	3.2754	3.7615	2.4413	2.4692	2.4681
H5	1.0818	2.1526	2.7667	2.9735		1.7512	1.7571	3.0687	2.5849	3.7929
H6	1.0831	2.1531	3.4709	3.2754	1.7512		1.7526	2.5257	3.7809	4.3362
H7	1.0856	2.1286	3.0369	3.7615	1.7571	1.7526		2.5230	3.1102	3.7599
H8	2.1746	1.0734	2.1666	2.4413	3.0687	2.5257	2.5230		3.0578	2.4727
H9	2.7777	2.1959	1.0744	2.4692	2.5849	3.7809	3.1102	3.0578		1.7886
H10	3.4880	2.2129	1.0742	2.4681	3.7929	4.3362	3.7599	2.4727	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.978	C1	C2	S4	119.058
C1	C2	H8	113.955	C2	C1	H5	111.589
C2	C1	H6	111.559	C2	C1	H7	109.437
C2	C3	S4	66.334	C2	C3	H9	118.214
C2	C3	H10	119.776	C2	S4	C3	48.168
C3	C2	S4	65.498	C3	C2	H8	115.687
S4	C2	H8	113.133	S4	C3	H9	116.168
S4	C3	H10	116.089	H5	C1	H6	107.973
H5	C1	H7	108.324	H6	C1	H7	107.830
H9	C3	H10	112.707

All results from a given calculation for C₃H₆S (Thiirane, methyl-)

using model chemistry: HF/Def2TZVPP

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	-0.170
2	C	0.054
3	C	-0.103
4	S	-0.161
5	H	0.060
6	H	0.067
7	H	0.055
8	H	0.065
9	H	0.064
10	H	0.069

	x	y	z	Total
	-1.747	1.464	0.304	2.300
CHELPG
AIM
ESP

	x	y	z
x	8.640	-0.568	-0.321
y	-0.568	7.707	-0.071
z	-0.321	-0.071	6.246

<r²>	103.020
(<r²>)^1/2	10.150

All results from a given calculation for C3H6S (Thiirane, methyl-)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₆S (Thiirane, methyl-)