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	hartrees
Energy at 0K	-569.129098
Energy at 298.15K
HF Energy	-569.129098
Nuclear repulsion energy	204.612195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3257	3257	1.28	129.05	0.23	0.37
2	A'	3221	3221	0.30	113.96	0.28	0.44
3	A'	3214	3214	5.23	110.58	0.50	0.67
4	A'	1522	1522	26.16	1.86	0.07	0.14
5	A'	1434	1434	28.20	29.86	0.23	0.37
6	A'	1355	1355	3.17	3.58	0.62	0.76
7	A'	1261	1261	12.78	2.72	0.39	0.56
8	A'	1155	1155	6.31	5.86	0.71	0.83
9	A'	1068	1068	8.77	11.32	0.23	0.37
10	A'	880	880	0.39	2.59	0.23	0.38
11	A'	863	863	58.62	13.19	0.15	0.27
12	A'	748	748	0.08	5.29	0.73	0.85
13	A'	611	611	1.68	10.05	0.36	0.53
14	A"	900	900	0.74	0.86	0.75	0.86
15	A"	800	800	61.03	0.02	0.75	0.86
16	A"	729	729	17.99	0.73	0.75	0.86
17	A"	611	611	15.87	0.61	0.75	0.86
18	A"	469	469	0.03	0.25	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.189
C2	-1.203	-0.072
C3	1.221	-0.031
N4	-0.735	-1.286
C5	0.640	-1.267
H6	-2.256	0.174
H7	2.269	0.227
H8	1.180	-2.205

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7427	1.7266	2.5819	2.5381	2.4739	2.4644	3.5931
C2	1.7427		2.4240	1.3008	2.1960	1.0819	3.4842	3.1972
C3	1.7266	2.4240		2.3237	1.3653	3.4832	1.0791	2.1737
N4	2.5819	1.3008	2.3237		1.3750	2.1084	3.3631	2.1234
C5	2.5381	2.1960	1.3653	1.3750		3.2347	2.2101	1.0819
H6	2.4739	1.0819	3.4832	2.1084	3.2347		4.5251	4.1787
H7	2.4644	3.4842	1.0791	3.3631	2.2101	4.5251		2.6645
H8	3.5931	3.1972	2.1737	2.1234	1.0819	4.1787	2.6645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.296	S1	C2	H6	120.480
S1	C3	C5	109.798	S1	C3	H7	121.154
C2	S1	C3	88.644	C2	N4	C5	110.278
C3	C5	N4	115.984	C3	C5	H8	124.898
N4	C2	H6	124.224	N4	C5	H8	119.118
C5	C3	H7	129.048

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: TPSSh/6-311G**

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	0.239
2	C	-0.093
3	C	-0.356
4	N	-0.287
5	C	0.082
6	H	0.148
7	H	0.148
8	H	0.118

	x	y	z	Total
	0.939	1.066	0.000	1.421
CHELPG
AIM
ESP

	x	y	z
x	8.629	-0.070	0.000
y	-0.070	9.441	0.000
z	0.000	0.000	3.798

<r²>	106.479
(<r²>)^1/2	10.319

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)