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	hartrees
Energy at 0K	-566.048058
Energy at 298.15K
HF Energy	-566.048058
Nuclear repulsion energy	200.791393

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'	3341	3341	3.88	107.50	0.20	0.33
2	A'	3308	3308	1.98	86.78	0.25	0.40
3	A'	3299	3299	1.11	87.96	0.57	0.73
4	A'	1555	1555	17.87	1.92	0.11	0.20
5	A'	1498	1498	41.41	31.10	0.23	0.38
6	A'	1358	1358	10.07	5.82	0.50	0.67
7	A'	1256	1256	11.83	2.26	0.59	0.74
8	A'	1174	1174	6.23	8.89	0.69	0.82
9	A'	1045	1045	2.70	5.39	0.38	0.55
10	A'	884	884	8.78	1.10	0.30	0.47
11	A'	823	823	61.68	11.85	0.28	0.43
12	A'	685	685	3.10	7.11	0.71	0.83
13	A'	583	583	15.16	15.35	0.34	0.51
14	A"	1007	1007	0.68	1.10	0.75	0.86
15	A"	859	859	61.71	0.56	0.75	0.86
16	A"	811	811	50.82	3.41	0.75	0.86
17	A"	633	633	17.53	1.84	0.75	0.86
18	A"	470	470	0.70	0.43	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.230
C2	-1.239	-0.109
C3	1.239	-0.058
N4	-0.739	-1.298
C5	0.663	-1.281
H6	-2.288	0.135
H7	2.288	0.181
H8	1.194	-2.219

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8239	1.7872	2.6340	2.5973	2.5370	2.5172	3.6494
C2	1.8239		2.4789	1.2907	2.2347	1.0769	3.5392	3.2208
C3	1.7872	2.4789		2.3350	1.3523	3.5328	1.0758	2.1611
N4	2.6340	1.2907	2.3350		1.4021	2.1103	3.3693	2.1411
C5	2.5973	2.2347	1.3523	1.4021		3.2734	2.1862	1.0773
H6	2.5370	1.0769	3.5328	2.1103	3.2734		4.5768	4.2030
H7	2.5172	3.5392	1.0758	3.3693	2.1862	4.5768		2.6371
H8	3.6494	3.2208	2.1611	2.1411	1.0773	4.2030	2.6371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.406	S1	C2	H6	119.753
S1	C3	C5	110.881	S1	C3	H7	121.070
C2	S1	C3	86.694	C2	N4	C5	112.106
C3	C5	N4	115.914	C3	C5	H8	125.233
N4	C2	H6	125.841	N4	C5	H8	118.853
C5	C3	H7	128.050

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: wB97X-D/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	0.513
2	C	-0.271
3	C	-0.636
4	N	-0.456
5	C	0.036
6	H	0.282
7	H	0.273
8	H	0.260

	x	y	z	Total
	0.956	0.703	0.000	1.187
CHELPG
AIM
ESP

	x	y	z
x	7.697	-0.153	0.000
y	-0.153	8.437	0.000
z	0.000	0.000	2.557

<r²>	110.046
(<r²>)^1/2	10.490

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)