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	hartrees
Energy at 0K	-562.516904
Energy at 298.15K
HF Energy	-562.516904
Nuclear repulsion energy	202.148185

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'	3545	3131	14.53	68.06	0.18	0.31
2	A'	3509	3099	13.74	50.89	0.58	0.74
3	A'	3497	3088	14.48	49.50	0.37	0.54
4	A'	1654	1460	1.66	7.01	0.29	0.45
5	A'	1570	1386	14.75	10.84	0.24	0.39
6	A'	1431	1263	15.28	6.48	0.45	0.62
7	A'	1323	1168	5.12	6.13	0.63	0.77
8	A'	1192	1053	2.81	12.25	0.73	0.84
9	A'	1103	974	0.71	5.52	0.25	0.40
10	A'	969	856	16.91	11.35	0.17	0.28
11	A'	953	842	9.78	0.37	0.62	0.76
12	A'	828	731	1.87	3.94	0.73	0.85
13	A'	682	602	0.19	6.22	0.48	0.65
14	A"	969	856	0.13	0.70	0.75	0.86
15	A"	854	754	10.29	1.20	0.75	0.86
16	A"	801	708	16.62	2.33	0.75	0.86
17	A"	618	546	3.75	1.14	0.75	0.86
18	A"	480	424	0.02	0.50	0.75	0.86

Atom	x (Å)	y (Å)
S1	-1.202	0.064
C2	0.000	-1.202
C3	0.094	1.217
N4	1.283	-0.833
C5	1.305	0.596
H6	-0.307	-2.253
H7	-0.102	2.289
H8	2.275	1.103

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7458	1.7344	2.6422	2.5633	2.4844	2.4820	3.6295
C2	1.7458		2.4203	1.3344	2.2214	1.0955	3.4923	3.2384
C3	1.7344	2.4203		2.3703	1.3616	3.4932	1.0900	2.1849
N4	2.6422	1.3344	2.3703		1.4297	2.1311	3.4161	2.1758
C5	2.5633	2.2214	1.3616	1.4297		3.2736	2.2020	1.0945
H6	2.4844	1.0955	3.4932	2.1311	3.2736		4.5470	4.2343
H7	2.4820	3.4923	1.0900	3.4161	2.2020	4.5470		2.6575
H8	3.6295	3.2384	2.1849	2.1758	1.0945	4.2343	2.6575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	117.517	S1	C2	H6	120.212
S1	C3	C5	111.209	S1	C3	H7	121.298
C2	S1	C3	88.128	C2	N4	C5	106.916
C3	C5	N4	116.230	C3	C5	H8	125.291
N4	C2	H6	122.270	N4	C5	H8	118.479
C5	C3	H7	127.493

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B1B95/STO-3G

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	0.285
2	C	-0.105
3	C	-0.204
4	N	-0.230
5	C	-0.036
6	H	0.099
7	H	0.098
8	H	0.093

	x	y	z	Total
	-1.933	1.085	0.000	2.216
CHELPG
AIM
ESP

	x	y	z
x	5.032	0.275	0.000
y	0.275	5.123	0.000
z	0.000	0.000	0.960

<r²>	106.783
(<r²>)^1/2	10.334

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)