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	hartrees
Energy at 0K	-514.506789
Energy at 298.15K	-514.513515
Nuclear repulsion energy	156.935075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3463	3118	6.26
2	A	3389	3052	11.65
3	A	3353	3019	13.84
4	A	3312	2982	27.33
5	A	3282	2955	29.18
6	A	3199	2881	46.03
7	A	1644	1480	11.98
8	A	1638	1475	0.81
9	A	1628	1466	13.79
10	A	1578	1421	5.47
11	A	1526	1374	1.63
12	A	1319	1188	4.83
13	A	1300	1170	7.02
14	A	1226	1104	49.42
15	A	1190	1071	5.74
16	A	1122	1010	2.95
17	A	1032	929	6.46
18	A	1001	901	2.06
19	A	951	856	5.17
20	A	604	544	2.67
21	A	545	490	39.80
22	A	420	378	0.49
23	A	314	283	3.48
24	A	241	217	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.787	-0.361	-0.179
C2	-0.555	0.190	0.503
C3	0.299	1.189	-0.160
S4	1.146	-0.518	-0.049
H5	-1.637	-0.443	-1.248
H6	-2.034	-1.343	0.203
H7	-2.634	0.295	0.001
H8	-0.611	0.244	1.572
H9	0.056	1.484	-1.161
H10	0.780	1.939	0.432

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5121	2.5987	2.9403	1.0822	1.0823	1.0865	2.1945	2.7869	3.5009
C2	1.5121		1.4722	1.9235	2.1531	2.1506	2.1415	1.0720	2.1952	2.2022
C3	2.5987	1.4722		1.9083	2.7554	3.4614	3.0704	2.1732	1.0714	1.0704
S4	2.9403	1.9235	1.9083		3.0313	3.2947	3.8671	2.5093	2.5364	2.5301
H5	1.0822	2.1531	2.7554	3.0313		1.7528	1.7600	3.0784	2.5668	3.7866
H6	1.0823	2.1506	3.4614	3.2947	1.7528		1.7567	2.5330	3.7711	4.3294
H7	1.0865	2.1415	3.0704	3.8671	1.7600	1.7567		2.5623	3.1625	3.8142
H8	2.1945	1.0720	2.1732	2.5093	3.0784	2.5330	2.5623		3.0749	2.4722
H9	2.7869	2.1952	1.0714	2.5364	2.5668	3.7711	3.1625	3.0749		1.8078
H10	3.5009	2.2022	1.0704	2.5301	3.7866	4.3294	3.8142	2.4722	1.8078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.096	C1	C2	S4	117.204
C1	C2	H8	115.203	C2	C1	H5	111.107
C2	C1	H6	110.898	C2	C1	H7	109.909
C2	C3	S4	67.953	C2	C3	H9	118.470
C2	C3	H10	119.180	C2	S4	C3	45.185
C3	C2	S4	66.861	C3	C2	H8	116.458
S4	C2	H8	110.544	S4	C3	H9	113.705
S4	C3	H10	113.273	H5	C1	H6	108.152
H5	C1	H7	108.495	H6	C1	H7	108.190
H9	C3	H10	115.143

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

using model chemistry: HF/SDD

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	-0.536
2	C	-0.216
3	C	-0.521
4	S	-0.029
5	H	0.193
6	H	0.203
7	H	0.179
8	H	0.246
9	H	0.233
10	H	0.246

	x	y	z	Total
	-2.480	1.841	0.358	3.109
CHELPG
AIM
ESP

	x	y	z
x	7.964	-0.964	-0.651
y	-0.964	7.087	-0.247
z	-0.651	-0.247	4.987

<r²>	107.472
(<r²>)^1/2	10.367

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

using model chemistry: HF/SDD

States and conformations

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