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	hartrees
Energy at 0K	-567.314512
Energy at 298.15K
HF Energy	-567.314512
Nuclear repulsion energy	206.814162

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'	3425	3101	3.53	104.83	0.21	0.35
2	A'	3381	3061	3.22	111.00	0.24	0.39
3	A'	3378	3059	6.24	74.74	0.64	0.78
4	A'	1719	1556	37.17	1.78	0.22	0.36
5	A'	1591	1441	29.11	36.72	0.17	0.29
6	A'	1478	1338	8.90	4.99	0.50	0.67
7	A'	1384	1253	14.61	2.68	0.26	0.42
8	A'	1237	1120	4.71	8.46	0.71	0.83
9	A'	1144	1036	12.23	9.80	0.29	0.45
10	A'	960	870	19.30	0.36	0.17	0.29
11	A'	919	832	42.65	11.37	0.13	0.23
12	A'	814	737	1.68	4.87	0.75	0.86
13	A'	663	600	1.11	7.71	0.31	0.48
14	A"	1051	952	0.13	1.20	0.75	0.86
15	A"	953	863	22.67	0.15	0.75	0.86
16	A"	833	755	28.40	1.67	0.75	0.86
17	A"	661	599	22.84	0.87	0.75	0.86
18	A"	504	456	0.17	0.95	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.174
C2	-1.190	-0.068
C3	1.217	-0.043
N4	-0.738	-1.258
C5	0.637	-1.250
H6	-2.237	0.170
H7	2.259	0.195
H8	1.160	-2.186

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7205	1.7212	2.5421	2.5068	2.4519	2.4624	3.5552
C2	1.7205		2.4078	1.2735	2.1766	1.0728	3.4598	3.1640
C3	1.7212	2.4078		2.3022	1.3397	3.4603	1.0689	2.1446
N4	2.5421	1.2735	2.3022		1.3750	2.0700	3.3311	2.1123
C5	2.5068	2.1766	1.3397	1.3750		3.2053	2.1728	1.0722
H6	2.4519	1.0728	3.4603	2.0700	3.2053		4.4960	4.1334
H7	2.4624	3.4598	1.0689	3.3311	2.1728	4.4960		2.6233
H8	3.5552	3.1640	2.1446	2.1123	1.0722	4.1334	2.6233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.407	S1	C2	H6	120.992
S1	C3	C5	109.332	S1	C3	H7	122.151
C2	S1	C3	88.786	C2	N4	C5	110.476
C3	C5	N4	116.000	C3	C5	H8	125.173
N4	C2	H6	123.601	N4	C5	H8	118.828
C5	C3	H7	128.517

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HF/6-31G(2df,p)

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	0.038
2	C	-0.067
3	C	-0.246
4	N	-0.252
5	C	-0.013
6	H	0.188
7	H	0.187
8	H	0.165

	x	y	z	Total
	0.930	0.975	0.000	1.347
CHELPG
AIM
ESP

	x	y	z
x	7.956	-0.107	0.000
y	-0.107	8.760	0.000
z	0.000	0.000	4.121

<r²>	104.630
(<r²>)^1/2	10.229

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)