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	hartrees
Energy at 0K	-568.724788
Energy at 298.15K
HF Energy	-568.724788
Nuclear repulsion energy	203.687956

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'	3192	3163	0.82	129.81	0.24	0.38
2	A'	3155	3126	0.12	114.28	0.30	0.46
3	A'	3144	3115	4.07	118.95	0.46	0.63
4	A'	1477	1463	27.16	1.21	0.08	0.14
5	A'	1404	1391	24.17	27.94	0.25	0.40
6	A'	1313	1301	1.50	1.90	0.72	0.84
7	A'	1213	1202	12.73	2.72	0.49	0.66
8	A'	1127	1116	6.10	6.39	0.59	0.74
9	A'	1037	1028	7.92	11.38	0.24	0.38
10	A'	860	852	1.05	4.82	0.21	0.35
11	A'	839	832	58.74	11.39	0.14	0.25
12	A'	727	720	0.11	5.24	0.73	0.84
13	A'	595	590	2.00	10.59	0.35	0.51
14	A"	858	850	0.99	0.99	0.75	0.86
15	A"	759	752	66.07	0.03	0.75	0.86
16	A"	695	689	13.48	1.03	0.75	0.86
17	A"	599	594	14.88	0.52	0.75	0.86
18	A"	462	458	0.10	0.19	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.195
C2	-1.209	-0.076
C3	1.225	-0.029
N4	-0.735	-1.294
C5	0.641	-1.272
H6	-2.269	0.174
H7	2.279	0.234
H8	1.190	-2.214

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7542	1.7319	2.5951	2.5493	2.4883	2.4736	3.6110
C2	1.7542		2.4341	1.3067	2.2030	1.0897	3.5017	3.2132
C3	1.7319	2.4341		2.3322	1.3732	3.5001	1.0866	2.1853
N4	2.5951	1.3067	2.3322		1.3761	2.1237	3.3790	2.1333
C5	2.5493	2.2030	1.3732	1.3761		3.2502	2.2252	1.0900
H6	2.4883	1.0897	3.5001	2.1237	3.2502		4.5489	4.2036
H7	2.4736	3.5017	1.0866	3.3790	2.2252	4.5489		2.6796
H8	3.6110	3.2132	2.1853	2.1333	1.0900	4.2036	2.6796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.173	S1	C2	H6	120.273
S1	C3	C5	109.835	S1	C3	H7	120.999
C2	S1	C3	88.569	C2	N4	C5	110.375
C3	C5	N4	116.049	C3	C5	H8	124.634
N4	C2	H6	124.555	N4	C5	H8	119.317
C5	C3	H7	129.166

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBEPBE/6-311G**

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	0.250
2	C	-0.128
3	C	-0.361
4	N	-0.243
5	C	0.055
6	H	0.153
7	H	0.152
8	H	0.122

	x	y	z	Total
	0.906	1.048	0.000	1.385
CHELPG
AIM
ESP

	x	y	z
x	8.883	-0.071	0.000
y	-0.071	9.728	0.000
z	0.000	0.000	3.843

<r²>	107.357
(<r²>)^1/2	10.361

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)