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	hartrees
Energy at 0K	-516.065765
Energy at 298.15K	-516.072425
Nuclear repulsion energy	160.570898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3090	4.53
2	A	3192	3030	17.12
3	A	3171	3011	8.86
4	A	3166	3005	13.19
5	A	3152	2992	12.07
6	A	3075	2919	24.82
7	A	1525	1448	5.85
8	A	1519	1442	6.12
9	A	1506	1430	5.53
10	A	1443	1370	4.75
11	A	1402	1331	7.12
12	A	1220	1158	4.22
13	A	1201	1140	1.91
14	A	1114	1058	21.02
15	A	1081	1026	8.81
16	A	1036	984	4.40
17	A	952	904	3.41
18	A	941	893	4.02
19	A	905	859	2.06
20	A	688	653	8.86
21	A	651	618	17.36
22	A	382	362	0.24
23	A	303	287	1.77
24	A	236	224	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.770	-0.295	-0.177
C2	-0.510	0.161	0.504
C3	0.380	1.141	-0.152
S4	1.080	-0.526	-0.055
H5	-1.621	-0.358	-1.257
H6	-2.080	-1.278	0.181
H7	-2.583	0.411	0.022
H8	-0.574	0.237	1.586
H9	0.113	1.474	-1.151
H10	0.870	1.892	0.458

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5030	2.5854	2.8622	1.0919	1.0917	1.0950	2.1962	2.7606	3.4869
C2	1.5030		1.4777	1.8207	2.1462	2.1537	2.1429	1.0869	2.2024	2.2148
C3	2.5854	1.4777		1.8111	2.7340	3.4661	3.0568	2.1797	1.0861	1.0852
S4	2.8622	1.8207	1.8111		2.9615	3.2566	3.7822	2.4525	2.4771	2.4815
H5	1.0919	2.1462	2.7340	2.9615		1.7679	1.7759	3.0882	2.5249	3.7706
H6	1.0917	2.1537	3.4661	3.2566	1.7679		1.7697	2.5565	3.7624	4.3395
H7	1.0950	2.1429	3.0568	3.7822	1.7759	1.7697		2.5522	3.1266	3.7831
H8	2.1962	1.0869	2.1797	2.4525	3.0882	2.5565	2.5522		3.0816	2.4698
H9	2.7606	2.2024	1.0861	2.4771	2.5249	3.7624	3.1266	3.0816		1.8274
H10	3.4869	2.2148	1.0852	2.4815	3.7706	4.3395	3.7831	2.4698	1.8274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.311	C1	C2	S4	118.579
C1	C2	H8	115.043	C2	C1	H5	110.604
C2	C1	H6	111.218	C2	C1	H7	110.150
C2	C3	S4	66.330	C2	C3	H9	117.608
C2	C3	H10	118.779	C2	S4	C3	48.018
C3	C2	S4	65.652	C3	C2	H8	115.565
S4	C2	H8	112.558	S4	C3	H9	115.219
S4	C3	H10	115.627	H5	C1	H6	108.122
H5	C1	H7	108.601	H6	C1	H7	108.056
H9	C3	H10	114.624

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

using model chemistry: B1B95/6-31G*

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	-0.480
2	C	-0.244
3	C	-0.425
4	S	-0.002
5	H	0.181
6	H	0.182
7	H	0.172
8	H	0.206
9	H	0.204
10	H	0.207

	x	y	z	Total
	-1.697	1.406	0.288	2.223
CHELPG
AIM
ESP

	x	y	z
x	7.775	-0.588	-0.282
y	-0.588	6.821	-0.043
z	-0.282	-0.043	5.492

<r²>	102.827
(<r²>)^1/2	10.140

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

using model chemistry: B1B95/6-31G*

States and conformations

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