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	hartrees
Energy at 0K	-566.132278
Energy at 298.15K
HF Energy	-566.132278
Nuclear repulsion energy	203.873412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3168	2.51
2	A'	3274	3141	1.63
3	A'	3271	3138	1.29
4	A'	1489	1428	8.60
5	A'	1412	1354	15.94
6	A'	1346	1291	21.29
7	A'	1276	1224	6.28
8	A'	1162	1115	7.66
9	A'	1055	1012	2.78
10	A'	898	862	1.87
11	A'	867	832	63.54
12	A'	750	719	0.64
13	A'	631	606	3.99
14	A"	961	922	0.03
15	A"	843	809	67.13
16	A"	780	748	38.96
17	A"	637	612	15.10
18	A"	491	471	0.01

Atom	x (Å)	y (Å)
S1	0.000	1.190
C2	-1.213	-0.066
C3	1.221	-0.028
N4	-0.740	-1.289
C5	0.654	-1.273
H6	-2.264	0.180
H7	2.271	0.220
H8	1.197	-2.206

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7457	1.7244	2.5871	2.5484	2.4787	2.4691	3.6006
C2	1.7457		2.4337	1.3119	2.2235	1.0795	3.4950	3.2229
C3	1.7244	2.4337		2.3308	1.3676	3.4907	1.0788	2.1779
N4	2.5871	1.3119	2.3308		1.3940	2.1173	3.3672	2.1424
C5	2.5484	2.2235	1.3676	1.3940		3.2601	2.2001	1.0792
H6	2.4787	1.0795	3.4907	2.1173	3.2601		4.5345	4.2036
H7	2.4691	3.4950	1.0788	3.3672	2.2001	4.5345		2.6527
H8	3.6006	3.2229	2.1779	2.1424	1.0792	4.2036	2.6527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.850	S1	C2	H6	120.831
S1	C3	C5	110.482	S1	C3	H7	121.771
C2	S1	C3	89.066	C2	N4	C5	110.479
C3	C5	N4	115.123	C3	C5	H8	125.364
N4	C2	H6	124.320	N4	C5	H8	119.512
C5	C3	H7	127.747

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3PW91/3-21G*

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	S	0.410
2	C	-0.203
3	C	-0.513
4	N	-0.470
5	C	0.003
6	H	0.266
7	H	0.258
8	H	0.250

	x	y	z	Total
	1.038	1.218	0.000	1.600
CHELPG
AIM
ESP

	x	y	z
x	7.750	-0.204	0.000
y	-0.204	8.404	0.000
z	0.000	0.000	2.794

<r²>	107.009
(<r²>)^1/2	10.344

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)