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	hartrees
Energy at 0K	-565.716593
Energy at 298.15K
HF Energy	-565.562576
Nuclear repulsion energy	199.124915

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'	3331	3331	2.46	116.71	0.20	0.33
2	A'	3304	3304	1.53	85.16	0.28	0.44
3	A'	3289	3289	1.23	94.52	0.53	0.69
4	A'	1508	1508	11.87	3.15	0.13	0.24
5	A'	1449	1449	41.09	24.34	0.24	0.38
6	A'	1343	1343	14.82	7.03	0.48	0.65
7	A'	1248	1248	13.26	2.95	0.66	0.80
8	A'	1168	1168	5.58	8.59	0.65	0.79
9	A'	1016	1016	1.43	4.47	0.35	0.52
10	A'	866	866	11.16	1.26	0.28	0.44
11	A'	797	797	55.85	11.81	0.29	0.45
12	A'	652	652	2.79	7.57	0.64	0.78
13	A'	542	542	22.08	17.43	0.34	0.51
14	A"	966	966	0.23	1.00	0.75	0.86
15	A"	828	828	73.08	0.40	0.75	0.86
16	A"	787	787	28.11	4.18	0.75	0.86
17	A"	621	621	15.51	1.52	0.75	0.86
18	A"	460	460	0.42	0.32	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.246
C2	-1.252	-0.121
C3	1.247	-0.059
N4	-0.741	-1.314
C5	0.669	-1.289
H6	-2.299	0.125
H7	2.294	0.184
H8	1.203	-2.225

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8531	1.8046	2.6642	2.6219	2.5576	2.5276	3.6731
C2	1.8531		2.4989	1.2975	2.2484	1.0758	3.5585	3.2327
C3	1.8046	2.4989		2.3499	1.3589	3.5503	1.0751	2.1662
N4	2.6642	1.2975	2.3499		1.4102	2.1207	3.3838	2.1464
C5	2.6219	2.2484	1.3589	1.4102		3.2879	2.1931	1.0769
H6	2.5576	1.0758	3.5503	2.1207	3.2879		4.5931	4.2169
H7	2.5276	3.5585	1.0751	3.3838	2.1931	4.5931		2.6445
H8	3.6731	3.2327	2.1662	2.1464	1.0769	4.2169	2.6445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.324	S1	C2	H6	119.282
S1	C3	C5	111.172	S1	C3	H7	120.619
C2	S1	C3	86.176	C2	N4	C5	112.209
C3	C5	N4	116.119	C3	C5	H8	125.176
N4	C2	H6	126.394	N4	C5	H8	118.705
C5	C3	H7	128.209

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP/3-21G

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	0.469
2	C	-0.224
3	C	-0.580
4	N	-0.445
5	C	0.051
6	H	0.253
7	H	0.244
8	H	0.232

	x	y	z	Total
	0.888	0.628	0.000	1.087
CHELPG
AIM
ESP

	x	y	z
x	7.824	-0.137	0.000
y	-0.137	8.630	0.000
z	0.000	0.000	2.524

<r²>	111.830
(<r²>)^1/2	10.575

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)