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	hartrees
Energy at 0K	-568.984627
Energy at 298.15K
HF Energy	-568.984627
Nuclear repulsion energy	203.010109

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'	3212	3212	1.27	140.05	0.20	0.34
2	A'	3179	3179	0.42	115.29	0.28	0.44
3	A'	3166	3166	5.26	114.37	0.45	0.62
4	A'	1477	1477	23.70	5.12	0.06	0.11
5	A'	1402	1402	24.06	41.06	0.17	0.30
6	A'	1316	1316	1.37	2.79	0.68	0.81
7	A'	1221	1221	11.68	3.17	0.26	0.42
8	A'	1126	1126	5.08	5.20	0.42	0.59
9	A'	1039	1039	5.25	15.85	0.12	0.22
10	A'	866	866	6.12	0.89	0.59	0.74
11	A'	846	846	48.43	22.76	0.05	0.10
12	A'	725	725	0.30	3.26	0.73	0.84
13	A'	599	599	2.11	10.65	0.18	0.31
14	A"	872	872	1.62	0.28	0.75	0.86
15	A"	774	774	52.46	0.03	0.75	0.86
16	A"	706	706	17.45	0.17	0.75	0.86
17	A"	604	604	14.28	0.20	0.75	0.86
18	A"	461	461	0.00	0.48	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.200
C2	-1.214	-0.074
C3	1.230	-0.032
N4	-0.737	-1.295
C5	0.644	-1.279
H6	-2.275	0.175
H7	2.286	0.229
H8	1.190	-2.223

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7594	1.7405	2.6009	2.5604	2.4954	2.4839	3.6233
C2	1.7594		2.4438	1.3101	2.2138	1.0905	3.5132	3.2241
C3	1.7405	2.4438		2.3373	1.3774	3.5112	1.0884	2.1909
N4	2.6009	1.3101	2.3373		1.3811	2.1273	3.3858	2.1393
C5	2.5604	2.2138	1.3774	1.3811		3.2610	2.2296	1.0908
H6	2.4954	1.0905	3.5112	2.1273	3.2610		4.5621	4.2142
H7	2.4839	3.5132	1.0884	3.3858	2.2296	4.5621		2.6854
H8	3.6233	3.2241	2.1909	2.1393	1.0908	4.2142	2.6854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.058	S1	C2	H6	120.410
S1	C3	C5	109.869	S1	C3	H7	121.079
C2	S1	C3	88.571	C2	N4	C5	110.662
C3	C5	N4	115.840	C3	C5	H8	124.756
N4	C2	H6	124.532	N4	C5	H8	119.404
C5	C3	H7	129.052

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B97D3/daug-cc-pVDZ

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	-0.143
2	C	0.207
3	C	0.787
4	N	0.814
5	C	0.876
6	H	-0.770
7	H	-0.870
8	H	-0.902

	x	y	z	Total
	0.973	1.140	0.000	1.499
CHELPG
AIM
ESP

	x	y	z
x	10.264	-0.003	0.000
y	-0.003	10.999	0.000
z	0.000	0.000	6.183

<r²>	108.065
(<r²>)^1/2	10.395

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)