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	hartrees
Energy at 0K	-180.853854
Energy at 298.15K
HF Energy	-180.853854
Nuclear repulsion energy	133.379907

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'	3353	3353	1.87	126.97	0.17	0.29
2	A'	3326	3326	0.14	82.09	0.26	0.41
3	A'	3312	3312	3.89	76.99	0.53	0.69
4	A'	1546	1546	22.10	3.25	0.19	0.32
5	A'	1494	1494	45.68	43.36	0.22	0.36
6	A'	1361	1361	3.50	4.21	0.63	0.77
7	A'	1274	1274	14.26	1.97	0.51	0.67
8	A'	1171	1171	8.57	7.32	0.73	0.84
9	A'	1070	1070	9.57	8.69	0.30	0.46
10	A'	890	890	2.77	2.87	0.34	0.50
11	A'	842	842	60.90	15.69	0.25	0.40
12	A'	722	722	2.07	8.00	0.74	0.85
13	A'	616	616	7.55	19.28	0.34	0.51
14	A"	946	946	0.00	1.34	0.75	0.86
15	A"	826	826	83.20	0.58	0.75	0.86
16	A"	778	778	40.89	0.68	0.75	0.86
17	A"	629	629	21.60	3.33	0.75	0.86
18	A"	467	467	0.31	0.30	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.225
C2	-1.233	-0.090
C3	1.243	-0.053
N4	-0.742	-1.300
C5	0.658	-1.291
H6	-2.286	0.146
H7	2.291	0.193
H8	1.185	-2.233

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8028	1.7828	2.6322	2.6009	2.5280	2.5132	3.6554
C2	1.8028		2.4764	1.3066	2.2403	1.0790	3.5361	3.2312
C3	1.7828	2.4764		2.3440	1.3696	3.5346	1.0771	2.1805
N4	2.6322	1.3066	2.3440		1.3994	2.1160	3.3810	2.1405
C5	2.6009	2.2403	1.3696	1.3994		3.2760	2.2074	1.0792
H6	2.5280	1.0790	3.5346	2.1160	3.2760		4.5779	4.2081
H7	2.5132	3.5361	1.0771	3.3810	2.2074	4.5779		2.6662
H8	3.6554	3.2312	2.1805	2.1405	1.0792	4.2081	2.6662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.737	S1	C2	H6	120.532
S1	C3	C5	110.508	S1	C3	H7	120.992
C2	S1	C3	87.360	C2	N4	C5	111.725
C3	C5	N4	115.669	C3	C5	H8	125.450
N4	C2	H6	124.732	N4	C5	H8	118.881
C5	C3	H7	128.500

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: wB97X-D/LANL2DZ

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	0.264
2	C	-0.403
3	C	-0.488
4	N	-0.044
5	C	-0.136
6	H	0.274
7	H	0.272
8	H	0.262

	x	y	z	Total
	1.183	0.990	0.000	1.542
CHELPG
AIM
ESP

	x	y	z
x	8.177	-0.033	0.000
y	-0.033	8.889	0.000
z	0.000	0.000	2.702

<r²>	94.890
(<r²>)^1/2	9.741

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: wB97X-D/LANL2DZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)