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	hartrees
Energy at 0K	-568.983311
Energy at 298.15K
HF Energy	-568.983311
Nuclear repulsion energy	202.997643

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'	3213	3213	1.23	142.57	0.20	0.34
2	A'	3180	3180	0.43	113.18	0.29	0.44
3	A'	3166	3166	5.22	115.26	0.44	0.62
4	A'	1477	1477	23.72	4.81	0.04	0.08
5	A'	1403	1403	24.07	40.49	0.18	0.30
6	A'	1316	1316	1.30	2.71	0.68	0.81
7	A'	1221	1221	11.97	3.02	0.27	0.43
8	A'	1126	1126	5.15	5.53	0.42	0.59
9	A'	1039	1039	5.31	15.49	0.13	0.23
10	A'	866	866	5.86	0.87	0.54	0.70
11	A'	846	846	49.12	21.49	0.06	0.11
12	A'	725	725	0.30	3.54	0.73	0.85
13	A'	599	599	2.14	10.66	0.20	0.33
14	A"	862	862	2.03	0.21	0.75	0.86
15	A"	767	767	53.34	0.02	0.75	0.86
16	A"	695	695	15.37	0.11	0.75	0.86
17	A"	603	603	15.49	0.16	0.75	0.86
18	A"	461	461	0.00	0.38	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.199
C2	-1.214	-0.074
C3	1.230	-0.032
N4	-0.737	-1.295
C5	0.644	-1.279
H6	-2.276	0.175
H7	2.287	0.230
H8	1.191	-2.223

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7594	1.7404	2.6008	2.5604	2.4960	2.4841	3.6241
C2	1.7594		2.4440	1.3103	2.2139	1.0913	3.5141	3.2252
C3	1.7404	2.4440		2.3374	1.3775	3.5122	1.0893	2.1916
N4	2.6008	1.3103	2.3374		1.3811	2.1282	3.3868	2.1401
C5	2.5604	2.2139	1.3775	1.3811		3.2620	2.2308	1.0917
H6	2.4960	1.0913	3.5122	2.1282	3.2620		4.5637	4.2160
H7	2.4841	3.5141	1.0893	3.3868	2.2308	4.5637		2.6870
H8	3.6241	3.2252	2.1916	2.1401	1.0917	4.2160	2.6870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.046	S1	C2	H6	120.411
S1	C3	C5	109.860	S1	C3	H7	121.043
C2	S1	C3	88.584	C2	N4	C5	110.667
C3	C5	N4	115.843	C3	C5	H8	124.743
N4	C2	H6	124.543	N4	C5	H8	119.414
C5	C3	H7	129.098

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B97D3/aug-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	0.305
2	C	0.102
3	C	0.586
4	N	-0.222
5	C	0.484
6	H	-0.350
7	H	-0.515
8	H	-0.390

	x	y	z	Total
	0.974	1.136	0.000	1.496
CHELPG
AIM
ESP

	x	y	z
x	10.165	0.004	0.000
y	0.004	10.916	0.000
z	0.000	0.000	6.119

<r²>	108.070
(<r²>)^1/2	10.396

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)