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	hartrees
Energy at 0K	-568.887252
Energy at 298.15K
HF Energy	-568.887252
Nuclear repulsion energy	197.777949

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'	3233	3208	1.90	162.65	0.21	0.35
2	A'	3220	3196	0.77	75.54	0.33	0.50
3	A'	3189	3165	3.82	117.74	0.47	0.64
4	A'	1474	1463	19.15	1.88	0.13	0.23
5	A'	1421	1410	41.98	30.74	0.27	0.42
6	A'	1301	1291	3.75	3.85	0.61	0.76
7	A'	1221	1212	15.59	3.51	0.71	0.83
8	A'	1130	1121	2.97	9.56	0.73	0.85
9	A'	1012	1004	4.85	6.63	0.28	0.44
10	A'	837	830	9.33	1.62	0.33	0.50
11	A'	774	768	50.37	13.82	0.23	0.38
12	A'	632	627	2.23	7.51	0.63	0.77
13	A'	534	530	18.24	17.35	0.31	0.48
14	A"	876	869	0.05	1.50	0.75	0.86
15	A"	762	756	76.31	0.24	0.75	0.86
16	A"	719	714	8.73	4.11	0.75	0.86
17	A"	592	587	12.69	0.68	0.75	0.86
18	A"	442	438	0.24	0.59	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.255
C2	-1.257	-0.119
C3	1.256	-0.060
N4	-0.742	-1.324
C5	0.668	-1.302
H6	-2.315	0.126
H7	2.309	0.200
H8	1.203	-2.249

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8621	1.8179	2.6831	2.6427	2.5756	2.5388	3.7046
C2	1.8621		2.5135	1.3105	2.2596	1.0855	3.5808	3.2541
C3	1.8179	2.5135		2.3637	1.3744	3.5752	1.0854	2.1900
N4	2.6831	1.3105	2.3637		1.4097	2.1389	3.4105	2.1534
C5	2.6427	2.2596	1.3744	1.4097		3.3067	2.2252	1.0876
H6	2.5756	1.0855	3.5752	2.1389	3.3067		4.6248	4.2440
H7	2.5388	3.5808	1.0854	3.4105	2.2252	4.6248		2.6877
H8	3.7046	3.2541	2.1900	2.1534	1.0876	4.2440	2.6877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.376	S1	C2	H6	119.454
S1	C3	C5	110.993	S1	C3	H7	119.831
C2	S1	C3	86.151	C2	N4	C5	112.279
C3	C5	N4	116.201	C3	C5	H8	125.222
N4	C2	H6	126.170	N4	C5	H8	118.577
C5	C3	H7	129.176

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: BLYP/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	0.351
2	C	-0.212
3	C	-0.410
4	N	-0.272
5	C	0.078
6	H	0.167
7	H	0.157
8	H	0.141

	x	y	z	Total
	0.972	0.703	0.000	1.200
CHELPG
AIM
ESP

	x	y	z
x	8.574	-0.087	0.000
y	-0.087	9.428	0.000
z	0.000	0.000	3.131

<r²>	112.832
(<r²>)^1/2	10.622

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)