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	hartrees
Energy at 0K	-569.146028
Energy at 298.15K
HF Energy	-569.146028
Nuclear repulsion energy	205.132076

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'	3258	3149	1.15	123.59	0.23	0.38
2	A'	3217	3109	0.10	121.63	0.25	0.40
3	A'	3210	3103	4.42	98.32	0.51	0.68
4	A'	1525	1474	24.80	2.30	0.07	0.13
5	A'	1429	1382	23.18	30.73	0.19	0.32
6	A'	1357	1312	4.11	4.32	0.52	0.69
7	A'	1265	1223	12.22	2.50	0.26	0.41
8	A'	1153	1114	5.17	5.57	0.73	0.84
9	A'	1067	1031	7.22	11.73	0.18	0.30
10	A'	887	857	6.48	0.36	0.33	0.50
11	A'	864	835	49.96	14.79	0.13	0.23
12	A'	747	722	0.15	5.11	0.74	0.85
13	A'	614	594	1.28	10.02	0.30	0.46
14	A"	918	888	0.40	0.67	0.75	0.86
15	A"	813	786	43.91	0.06	0.75	0.86
16	A"	737	712	21.13	0.43	0.75	0.86
17	A"	623	602	16.95	0.52	0.75	0.86
18	A"	477	461	0.00	0.16	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.185
C2	-1.203	-0.070
C3	1.220	-0.034
N4	-0.733	-1.278
C5	0.639	-1.264
H6	-2.254	0.173
H7	2.267	0.217
H8	1.177	-2.200

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7387	1.7246	2.5699	2.5308	2.4710	2.4647	3.5836
C2	1.7387		2.4232	1.2959	2.1945	1.0793	3.4812	3.1930
C3	1.7246	2.4232		2.3157	1.3604	3.4805	1.0760	2.1666
N4	2.5699	1.2959	2.3157		1.3718	2.1025	3.3512	2.1200
C5	2.5308	2.1945	1.3604	1.3718		3.2303	2.2001	1.0795
H6	2.4710	1.0793	3.4805	2.1025	3.2303		4.5210	4.1713
H7	2.4647	3.4812	1.0760	3.3512	2.2001	4.5210		2.6512
H8	3.5836	3.1930	2.1666	2.1200	1.0795	4.1713	2.6512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.965	S1	C2	H6	120.736
S1	C3	C5	109.680	S1	C3	H7	121.570
C2	S1	C3	88.800	C2	N4	C5	110.662
C3	C5	N4	115.892	C3	C5	H8	124.855
N4	C2	H6	124.299	N4	C5	H8	119.252
C5	C3	H7	128.750

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3LYP/cc-pVTZ

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	0.098
2	C	-0.083
3	C	-0.178
4	N	-0.164
5	C	-0.081
6	H	0.141
7	H	0.136
8	H	0.130

	x	y	z	Total
	0.952	1.164	0.000	1.503
CHELPG
AIM
ESP

	x	y	z
x	9.068	-0.106	0.000
y	-0.106	9.739	0.000
z	0.000	0.000	4.609

<r²>	106.137
(<r²>)^1/2	10.302

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)