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	hartrees
Energy at 0K	-568.938125
Energy at 298.15K
HF Energy	-568.938125
Nuclear repulsion energy	204.880518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3154	1.54
2	A'	3252	3117	0.42
3	A'	3242	3107	4.93
4	A'	1553	1488	28.33
5	A'	1471	1409	26.44
6	A'	1373	1315	2.71
7	A'	1270	1218	11.47
8	A'	1167	1119	6.27
9	A'	1079	1034	7.79
10	A'	892	855	0.49
11	A'	877	841	56.93
12	A'	763	731	0.30
13	A'	622	596	1.30
14	A"	906	868	0.11
15	A"	808	774	49.72
16	A"	732	702	17.52
17	A"	619	593	15.09
18	A"	476	456	0.01

Atom	x (Å)	y (Å)
S1	0.000	1.187
C2	-1.201	-0.071
C3	1.220	-0.030
N4	-0.734	-1.284
C5	0.638	-1.265
H6	-2.256	0.176
H7	2.271	0.223
H8	1.181	-2.203

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7387	1.7233	2.5771	2.5331	2.4722	2.4672	3.5894
C2	1.7387		2.4217	1.2996	2.1924	1.0837	3.4844	3.1967
C3	1.7233	2.4217		2.3222	1.3653	3.4827	1.0808	2.1732
N4	2.5771	1.2996	2.3222		1.3722	2.1087	3.3619	2.1243
C5	2.5331	2.1924	1.3653	1.3722		3.2328	2.2094	1.0839
H6	2.4722	1.0837	3.4827	2.1087	3.2328		4.5276	4.1799
H7	2.4672	3.4844	1.0808	3.3619	2.2094	4.5276		2.6597
H8	3.5894	3.1967	2.1732	2.1243	1.0839	4.1799	2.6597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.276	S1	C2	H6	120.534
S1	C3	C5	109.651	S1	C3	H7	121.547
C2	S1	C3	88.773	C2	N4	C5	110.254
C3	C5	N4	116.047	C3	C5	H8	124.675
N4	C2	H6	124.191	N4	C5	H8	119.278
C5	C3	H7	128.802

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3PW91/6-31G**

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	S	0.279
2	C	-0.118
3	C	-0.359
4	N	-0.370
5	C	0.079
6	H	0.172
7	H	0.172
8	H	0.145

	x	y	z	Total
	0.967	1.090	0.000	1.457
CHELPG
AIM
ESP

	x	y	z
x	8.262	-0.128	0.000
y	-0.128	8.897	0.000
z	0.000	0.000	3.523

<r²>	105.945
(<r²>)^1/2	10.293

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)