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	hartrees
Energy at 0K	-516.143309
Energy at 298.15K	-516.149964
HF Energy	-516.143309
Nuclear repulsion energy	161.118183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3097	2.88
2	A	3168	3037	13.73
3	A	3142	3011	16.86
4	A	3141	3010	8.21
5	A	3120	2991	11.36
6	A	3049	2923	26.88
7	A	1494	1432	5.87
8	A	1488	1426	4.72
9	A	1474	1413	7.07
10	A	1413	1355	6.49
11	A	1380	1323	6.01
12	A	1202	1152	1.76
13	A	1189	1140	1.11
14	A	1099	1054	17.41
15	A	1061	1017	4.91
16	A	1019	976	3.11
17	A	939	900	3.14
18	A	924	886	2.09
19	A	893	856	1.68
20	A	681	652	6.36
21	A	642	616	18.89
22	A	375	359	0.10
23	A	300	288	1.76
24	A	233	223	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.767	-0.291	-0.178
C2	-0.510	0.155	0.500
C3	0.384	1.134	-0.147
S4	1.078	-0.525	-0.056
H5	-1.629	-0.376	-1.254
H6	-2.104	-1.256	0.195
H7	-2.561	0.435	0.008
H8	-0.591	0.227	1.577
H9	0.120	1.491	-1.134
H10	0.872	1.893	0.452

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.4964	2.5808	2.8577	1.0879	1.0886	1.0910	2.1754	2.7654	3.4829
C2	1.4964		1.4755	1.8150	2.1474	2.1507	2.1271	1.0826	2.2025	2.2208
C3	2.5808	1.4755		1.8008	2.7499	3.4675	3.0309	2.1788	1.0828	1.0826
S4	2.8577	1.8150	1.8008		2.9644	3.2750	3.7638	2.4533	2.4791	2.4792
H5	1.0879	2.1474	2.7499	2.9644		1.7607	1.7660	3.0752	2.5610	3.7837
H6	1.0886	2.1507	3.4675	3.2750	1.7607		1.7610	2.5292	3.7759	4.3404
H7	1.0910	2.1271	3.0309	3.7638	1.7660	1.7610		2.5265	3.0990	3.7559
H8	2.1754	1.0826	2.1788	2.4533	3.0752	2.5292	2.5265		3.0748	2.4865
H9	2.7654	2.2025	1.0828	2.4791	2.5610	3.7759	3.0990	3.0748		1.8012
H10	3.4829	2.2208	1.0826	2.4792	3.7837	4.3404	3.7559	2.4865	1.8012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.550	C1	C2	S4	118.997
C1	C2	H8	114.063	C2	C1	H5	111.410
C2	C1	H6	111.636	C2	C1	H7	109.595
C2	C3	S4	66.420	C2	C3	H9	118.035
C2	C3	H10	119.711	C2	S4	C3	48.165
C3	C2	S4	65.415	C3	C2	H8	115.955
S4	C2	H8	113.270	S4	C3	H9	116.351
S4	C3	H10	116.368	H5	C1	H6	107.991
H5	C1	H7	108.288	H6	C1	H7	107.791
H9	C3	H10	112.574

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

using model chemistry: B1B95/aug-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	-0.989
2	C	-0.063
3	C	-0.706
4	S	-0.148
5	H	0.364
6	H	0.286
7	H	0.270
8	H	0.364
9	H	0.321
10	H	0.302

	x	y	z	Total
	-1.595	1.291	0.273	2.070
CHELPG
AIM
ESP

	x	y	z
x	9.610	-0.497	-0.100
y	-0.497	8.392	0.069
z	-0.100	0.069	7.322

<r²>	102.484
(<r²>)^1/2	10.123

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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