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	hartrees
Energy at 0K	-516.141823
Energy at 298.15K	-516.148482
Nuclear repulsion energy	161.129984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3094	3.98
2	A	3169	3033	15.60
3	A	3142	3007	22.23
4	A	3142	3007	3.49
5	A	3121	2987	12.40
6	A	3050	2919	26.70
7	A	1495	1431	5.61
8	A	1488	1424	4.74
9	A	1475	1412	6.69
10	A	1415	1354	6.31
11	A	1381	1322	6.29
12	A	1203	1152	2.03
13	A	1190	1138	1.26
14	A	1100	1053	17.91
15	A	1062	1016	5.69
16	A	1020	976	3.33
17	A	940	899	3.41
18	A	925	886	2.19
19	A	895	856	1.87
20	A	682	653	6.20
21	A	644	616	18.16
22	A	376	360	0.13
23	A	300	287	1.81
24	A	233	223	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.763	-0.293	-0.177
C2	-0.509	0.163	0.504
C3	0.380	1.139	-0.153
S4	1.074	-0.526	-0.055
H5	-1.609	-0.361	-1.251
H6	-2.073	-1.271	0.183
H7	-2.575	0.410	0.016
H8	-0.568	0.237	1.581
H9	0.113	1.465	-1.148
H10	0.875	1.882	0.455

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.4981	2.5776	2.8498	1.0875	1.0874	1.0909	2.1914	2.7480	3.4772
C2	1.4981		1.4741	1.8149	2.1367	2.1463	2.1371	1.0819	2.1928	2.2075
C3	2.5776	1.4741		1.8065	2.7227	3.4553	3.0480	2.1720	1.0808	1.0799
S4	2.8498	1.8149	1.8065		2.9429	3.2435	3.7680	2.4407	2.4659	2.4693
H5	1.0875	2.1367	2.7227	2.9429		1.7615	1.7695	3.0769	2.5115	3.7567
H6	1.0874	2.1463	3.4553	3.2435	1.7615		1.7622	2.5487	3.7463	4.3254
H7	1.0909	2.1371	3.0480	3.7680	1.7695	1.7622		2.5515	3.1127	3.7765
H8	2.1914	1.0819	2.1720	2.4407	3.0769	2.5487	2.5515		3.0690	2.4611
H9	2.7480	2.1928	1.0808	2.4659	2.5115	3.7463	3.1127	3.0690		1.8232
H10	3.4772	2.2075	1.0799	2.4693	3.7567	4.3254	3.7765	2.4611	1.8232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.272	C1	C2	S4	118.357
C1	C2	H8	115.336	C2	C1	H5	110.443
C2	C1	H6	111.224	C2	C1	H7	110.276
C2	C3	S4	66.279	C2	C3	H9	117.412
C2	C3	H10	118.798	C2	S4	C3	48.040
C3	C2	S4	65.680	C3	C2	H8	115.521
S4	C2	H8	112.343	S4	C3	H9	114.980
S4	C3	H10	115.309	H5	C1	H6	108.170
H5	C1	H7	108.645	H6	C1	H7	107.996
H9	C3	H10	115.083

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

using model chemistry: B1B95/cc-pVTZ

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	-0.336
2	C	-0.080
3	C	-0.222
4	S	-0.154
5	H	0.121
6	H	0.128
7	H	0.118
8	H	0.148
9	H	0.137
10	H	0.140

	x	y	z	Total
	-1.570	1.287	0.274	2.049
CHELPG
AIM
ESP

	x	y	z
x	8.870	-0.525	-0.256
y	-0.525	7.738	-0.038
z	-0.256	-0.038	6.317

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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