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	hartrees
Energy at 0K	-567.148513
Energy at 298.15K
HF Energy	-567.148513
Nuclear repulsion energy	206.441166

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'	3188	3157	2.53	129.86	0.23	0.38
2	A'	3146	3115	0.93	121.37	0.27	0.42
3	A'	3135	3105	1.57	112.04	0.44	0.61
4	A'	1498	1484	31.46	0.78	0.14	0.24
5	A'	1438	1424	13.11	26.60	0.22	0.36
6	A'	1334	1321	2.21	0.94	0.55	0.71
7	A'	1206	1194	13.24	1.58	0.55	0.71
8	A'	1137	1126	5.22	8.73	0.34	0.51
9	A'	1036	1026	6.09	12.69	0.22	0.36
10	A'	885	876	13.54	10.13	0.13	0.23
11	A'	858	849	44.65	6.43	0.13	0.23
12	A'	764	756	0.08	4.65	0.72	0.84
13	A'	614	608	0.40	9.26	0.31	0.48
14	A"	878	870	0.67	0.71	0.75	0.86
15	A"	769	762	52.77	0.08	0.75	0.86
16	A"	706	699	18.24	0.57	0.75	0.86
17	A"	620	614	17.13	0.39	0.75	0.86
18	A"	480	475	0.06	0.14	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.173
C2	-1.196	-0.066
C3	1.210	-0.025
N4	-0.723	-1.271
C5	0.632	-1.258
H6	-2.257	0.184
H7	2.264	0.235
H8	1.182	-2.199

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7218	1.7021	2.5492	2.5119	2.4638	2.4511	3.5736
C2	1.7218		2.4059	1.2954	2.1823	1.0898	3.4736	3.1949
C3	1.7021	2.4059		2.2999	1.3623	3.4726	1.0864	2.1751
N4	2.5492	1.2954	2.2999		1.3545	2.1148	3.3458	2.1186
C5	2.5119	2.1823	1.3623	1.3545		3.2285	2.2128	1.0903
H6	2.4638	1.0898	3.4726	2.1148	3.2285		4.5215	4.1840
H7	2.4511	3.4736	1.0864	3.3458	2.2128	4.5215		2.6645
H8	3.5736	3.1949	2.1751	2.1186	1.0903	4.1840	2.6645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.581	S1	C2	H6	120.735
S1	C3	C5	109.609	S1	C3	H7	121.458
C2	S1	C3	89.282	C2	N4	C5	110.856
C3	C5	N4	115.672	C3	C5	H8	124.589
N4	C2	H6	124.684	N4	C5	H8	119.739
C5	C3	H7	128.933

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: SVWN/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	0.134
2	C	-0.130
3	C	-0.221
4	N	-0.126
5	C	-0.088
6	H	0.150
7	H	0.144
8	H	0.136

	x	y	z	Total
	0.973	1.187	0.000	1.535
CHELPG
AIM
ESP

	x	y	z
x	9.270	-0.116	0.000
y	-0.116	9.875	0.000
z	0.000	0.000	4.648

<r²>	104.983
(<r²>)^1/2	10.246

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: SVWN/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)