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	hartrees
Energy at 0K	-516.078347
Energy at 298.15K	-516.085009
Nuclear repulsion energy	160.118835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3086	4.38
2	A	3191	3026	16.78
3	A	3169	3005	10.65
4	A	3165	3002	10.68
5	A	3149	2986	12.63
6	A	3072	2914	25.10
7	A	1529	1450	6.70
8	A	1523	1445	5.66
9	A	1510	1432	5.88
10	A	1447	1372	5.10
11	A	1406	1333	6.99
12	A	1220	1157	4.35
13	A	1206	1143	2.30
14	A	1117	1060	22.40
15	A	1085	1029	8.50
16	A	1039	985	4.41
17	A	955	905	3.76
18	A	943	894	4.28
19	A	905	859	2.31
20	A	679	644	9.60
21	A	643	610	17.66
22	A	388	368	0.25
23	A	304	289	1.88
24	A	236	223	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.775	-0.298	-0.178
C2	-0.514	0.162	0.503
C3	0.377	1.145	-0.152
S4	1.086	-0.527	-0.055
H5	-1.630	-0.366	-1.259
H6	-2.084	-1.281	0.186
H7	-2.589	0.409	0.022
H8	-0.578	0.236	1.586
H9	0.113	1.479	-1.153
H10	0.867	1.897	0.460

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5054	2.5915	2.8726	1.0930	1.0930	1.0963	2.1977	2.7700	3.4935
C2	1.5054		1.4798	1.8283	2.1517	2.1561	2.1446	1.0881	2.2063	2.2177
C3	2.5915	1.4798		1.8182	2.7458	3.4728	3.0609	2.1822	1.0871	1.0863
S4	2.8726	1.8283	1.8182		2.9751	3.2675	3.7926	2.4588	2.4841	2.4876
H5	1.0930	2.1517	2.7458	2.9751		1.7697	1.7778	3.0928	2.5407	3.7833
H6	1.0930	2.1561	3.4728	3.2675	1.7697		1.7716	2.5553	3.7733	4.3455
H7	1.0963	2.1446	3.0609	3.7926	1.7778	1.7716		2.5534	3.1344	3.7876
H8	2.1977	1.0881	2.1822	2.4588	3.0928	2.5553	2.5534		3.0862	2.4727
H9	2.7700	2.2063	1.0871	2.4841	2.5407	3.7733	3.1344	3.0862		1.8288
H10	3.4935	2.2177	1.0863	2.4876	3.7833	4.3455	3.7876	2.4727	1.8288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.483	C1	C2	S4	118.696
C1	C2	H8	114.915	C2	C1	H5	110.806
C2	C1	H6	111.160	C2	C1	H7	110.044
C2	C3	S4	66.415	C2	C3	H9	117.715
C2	C3	H10	118.788	C2	S4	C3	47.882
C3	C2	S4	65.703	C3	C2	H8	115.542
S4	C2	H8	112.443	S4	C3	H9	115.194
S4	C3	H10	115.520	H5	C1	H6	108.107
H5	C1	H7	108.595	H6	C1	H7	108.036
H9	C3	H10	114.584

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

using model chemistry: mPW1PW91/6-31G*

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
1	C	-0.512
2	C	-0.246
3	C	-0.443
4	S	-0.005
5	H	0.191
6	H	0.191
7	H	0.181
8	H	0.214
9	H	0.213
10	H	0.216

	x	y	z	Total
	-1.750	1.443	0.289	2.286
CHELPG
AIM
ESP

	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>	103.357
(<r²>)^1/2	10.166

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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