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	hartrees
Energy at 0K	-569.031096
Energy at 298.15K
HF Energy	-569.031096
Nuclear repulsion energy	204.673528

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'	3204	3162	0.93	133.42	0.21	0.35
2	A'	3168	3127	0.31	110.53	0.29	0.45
3	A'	3154	3113	4.96	109.24	0.45	0.62
4	A'	1470	1451	24.02	4.10	0.06	0.12
5	A'	1384	1366	17.80	35.76	0.15	0.27
6	A'	1322	1305	3.43	3.99	0.61	0.76
7	A'	1233	1217	11.08	3.29	0.23	0.38
8	A'	1131	1117	5.45	4.80	0.48	0.65
9	A'	1046	1032	5.37	15.33	0.12	0.21
10	A'	872	861	5.09	0.88	0.46	0.63
11	A'	854	843	48.05	19.54	0.06	0.11
12	A'	738	728	0.11	3.26	0.73	0.85
13	A'	606	598	1.36	9.70	0.20	0.33
14	A"	874	862	1.09	0.25	0.75	0.86
15	A"	775	765	52.57	0.03	0.75	0.86
16	A"	706	696	16.01	0.23	0.75	0.86
17	A"	607	599	14.68	0.19	0.75	0.86
18	A"	469	463	0.03	0.44	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.185
C2	-1.205	-0.067
C3	1.221	-0.027
N4	-0.733	-1.284
C5	0.641	-1.270
H6	-2.260	0.180
H7	2.270	0.232
H8	1.183	-2.208

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7379	1.7207	2.5759	2.5373	2.4737	2.4622	3.5938
C2	1.7379		2.4262	1.3058	2.2034	1.0834	3.4879	3.2079
C3	1.7207	2.4262		2.3230	1.3710	3.4870	1.0807	2.1810
N4	2.5759	1.3058	2.3230		1.3739	2.1156	3.3637	2.1276
C5	2.5373	2.2034	1.3710	1.3739		3.2430	2.2153	1.0840
H6	2.4737	1.0834	3.4870	2.1156	3.2430		4.5304	4.1906
H7	2.4622	3.4879	1.0807	3.3637	2.2153	4.5304		2.6705
H8	3.5938	3.2079	2.1810	2.1276	1.0840	4.1906	2.6705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.892	S1	C2	H6	120.749
S1	C3	C5	109.789	S1	C3	H7	121.332
C2	S1	C3	89.097	C2	N4	C5	110.598
C3	C5	N4	115.624	C3	C5	H8	124.934
N4	C2	H6	124.359	N4	C5	H8	119.441
C5	C3	H7	128.879

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.187
2	C	0.371
3	C	0.017
4	N	-0.784
5	C	0.181
6	H	0.142
7	H	0.131
8	H	0.130

	x	y	z	Total
	0.994	1.181	0.000	1.543
CHELPG
AIM
ESP

	x	y	z
x	9.952	-0.000	0.000
y	-0.000	10.738	0.000
z	0.000	0.000	6.037

<r²>	106.561
(<r²>)^1/2	10.323

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)