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	hartrees
Energy at 0K	-516.012740
Energy at 298.15K	-516.019374
Nuclear repulsion energy	159.754422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3093	5.09
2	A	3169	3032	18.54
3	A	3149	3013	9.07
4	A	3145	3009	12.65
5	A	3128	2993	13.55
6	A	3053	2921	26.55
7	A	1521	1455	6.69
8	A	1515	1449	5.39
9	A	1502	1437	5.64
10	A	1438	1375	4.84
11	A	1398	1337	7.51
12	A	1212	1160	4.19
13	A	1198	1146	2.22
14	A	1109	1061	22.36
15	A	1078	1031	8.53
16	A	1032	988	4.28
17	A	948	907	3.95
18	A	936	896	4.30
19	A	898	859	2.39
20	A	669	640	9.72
21	A	633	606	17.09
22	A	387	370	0.26
23	A	302	289	1.95
24	A	234	223	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.779	-0.300	-0.178
C2	-0.515	0.162	0.502
C3	0.376	1.148	-0.152
S4	1.090	-0.527	-0.055
H5	-1.637	-0.368	-1.261
H6	-2.088	-1.284	0.187
H7	-2.595	0.408	0.024
H8	-0.581	0.236	1.588
H9	0.114	1.482	-1.154
H10	0.865	1.901	0.462

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5077	2.5967	2.8807	1.0946	1.0947	1.0981	2.1998	2.7775	3.4995
C2	1.5077		1.4818	1.8335	2.1561	2.1596	2.1478	1.0898	2.2102	2.2211
C3	2.5967	1.4818		1.8234	2.7537	3.4792	3.0666	2.1853	1.0887	1.0880
S4	2.8807	1.8335	1.8234		2.9859	3.2758	3.8019	2.4643	2.4898	2.4934
H5	1.0946	2.1561	2.7537	2.9859		1.7722	1.7802	3.0975	2.5501	3.7923
H6	1.0947	2.1596	3.4792	3.2758	1.7722		1.7739	2.5577	3.7822	4.3526
H7	1.0981	2.1478	3.0666	3.8019	1.7802	1.7739		2.5553	3.1431	3.7935
H8	2.1998	1.0898	2.1853	2.4643	3.0975	2.5577	2.5553		3.0914	2.4764
H9	2.7775	2.2102	1.0887	2.4898	2.5501	3.7822	3.1431	3.0914		1.8311
H10	3.4995	2.2211	1.0880	2.4934	3.7923	4.3526	3.7935	2.4764	1.8311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.590	C1	C2	S4	118.799
C1	C2	H8	114.794	C2	C1	H5	110.899
C2	C1	H6	111.176	C2	C1	H7	110.025
C2	C3	S4	66.451	C2	C3	H9	117.782
C2	C3	H10	118.805	C2	S4	C3	47.807
C3	C2	S4	65.742	C3	C2	H8	115.531
S4	C2	H8	112.404	S4	C3	H9	115.169
S4	C3	H10	115.498	H5	C1	H6	108.093
H5	C1	H7	108.562	H6	C1	H7	107.990
H9	C3	H10	114.537

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.504	-0.302
2	C	-0.236	0.083
3	C	-0.435	-0.301
4	S	-0.009	-0.202
5	H	0.188	0.089
6	H	0.188	0.114
7	H	0.178	0.097
8	H	0.209	0.090
9	H	0.209	0.180
10	H	0.212	0.153

	x	y	z	Total
	-1.752	1.437	0.287	2.284
CHELPG
AIM
ESP	-1.797	1.459	0.336	2.339

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	103.764
(<r²>)^1/2	10.186

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

using model chemistry: B3PW91/6-31G*

States and conformations

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