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	hartrees
Energy at 0K	-568.708583
Energy at 298.15K
HF Energy	-568.708583
Nuclear repulsion energy	205.254904

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'	3302	3155	1.52	125.80	0.21	0.35
2	A'	3266	3120	0.25	109.10	0.28	0.44
3	A'	3259	3114	3.16	98.42	0.50	0.67
4	A'	1558	1488	32.22	2.42	0.01	0.02
5	A'	1475	1409	26.71	46.60	0.20	0.34
6	A'	1378	1316	2.59	3.22	0.74	0.85
7	A'	1272	1215	11.64	2.99	0.27	0.43
8	A'	1171	1119	8.32	6.11	0.54	0.70
9	A'	1083	1034	8.08	12.86	0.17	0.30
10	A'	900	860	1.21	3.44	0.10	0.19
11	A'	888	848	52.90	15.48	0.08	0.14
12	A'	773	739	0.23	4.57	0.74	0.85
13	A'	629	601	1.03	9.79	0.31	0.48
14	A"	911	870	0.40	0.57	0.75	0.86
15	A"	816	780	59.08	0.01	0.75	0.86
16	A"	733	701	25.98	0.06	0.75	0.86
17	A"	621	593	18.45	0.38	0.75	0.86
18	A"	477	455	0.04	0.69	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.183
C2	-1.198	-0.067
C3	1.219	-0.029
N4	-0.734	-1.280
C5	0.636	-1.265
H6	-2.254	0.178
H7	2.270	0.223
H8	1.178	-2.203

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7313	1.7186	2.5703	2.5289	2.4677	2.4647	3.5852
C2	1.7313		2.4170	1.2995	2.1910	1.0837	3.4801	3.1952
C3	1.7186	2.4170		2.3188	1.3658	3.4785	1.0811	2.1747
N4	2.5703	1.2995	2.3188		1.3701	2.1068	3.3586	2.1224
C5	2.5289	2.1910	1.3658	1.3701		3.2304	2.2091	1.0836
H6	2.4677	1.0837	3.4785	2.1068	3.2304		4.5240	4.1769
H7	2.4647	3.4801	1.0811	3.3586	2.2091	4.5240		2.6605
H8	3.5852	3.1952	2.1747	2.1224	1.0836	4.1769	2.6605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.260	S1	C2	H6	120.734
S1	C3	C5	109.621	S1	C3	H7	121.691
C2	S1	C3	88.947	C2	N4	C5	110.284
C3	C5	N4	115.886	C3	C5	H8	124.810
N4	C2	H6	124.006	N4	C5	H8	119.304
C5	C3	H7	128.687

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBE1PBE/6-31+G**

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	0.122
2	C	-0.167
3	C	-0.159
4	N	-0.130
5	C	-0.240
6	H	0.198
7	H	0.205
8	H	0.171

	x	y	z	Total
	1.043	1.300	0.000	1.667
CHELPG
AIM
ESP

	x	y	z
x	9.060	0.063	0.000
y	0.063	9.843	0.000
z	0.000	0.000	5.245

<r²>	106.175
(<r²>)^1/2	10.304

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)