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	hartrees
Energy at 0K	-566.259420
Energy at 298.15K
HF Energy	-566.259420
Nuclear repulsion energy	203.029930

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'	3286	3173	2.76	142.09	0.16	0.27
2	A'	3261	3149	1.72	76.46	0.23	0.38
3	A'	3257	3146	1.71	96.66	0.75	0.86
4	A'	1469	1419	6.35	5.83	0.19	0.31
5	A'	1391	1344	10.52	13.43	0.20	0.34
6	A'	1328	1282	25.67	13.76	0.39	0.56
7	A'	1269	1226	6.18	3.21	0.65	0.79
8	A'	1154	1114	6.84	9.19	0.68	0.81
9	A'	1035	1000	2.33	6.09	0.26	0.41
10	A'	882	852	1.45	3.25	0.23	0.37
11	A'	852	823	62.45	8.43	0.25	0.40
12	A'	734	709	0.89	5.86	0.75	0.86
13	A'	617	596	4.95	12.79	0.35	0.52
14	A"	945	913	0.00	1.07	0.75	0.86
15	A"	832	804	75.12	0.42	0.75	0.86
16	A"	773	747	31.03	3.56	0.75	0.86
17	A"	626	605	12.98	1.20	0.75	0.86
18	A"	483	467	0.03	0.67	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.196
C2	-1.217	-0.068
C3	1.224	-0.028
N4	-0.744	-1.298
C5	0.659	-1.277
H6	-2.268	0.178
H7	2.274	0.223
H8	1.201	-2.210

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7542	1.7310	2.6028	2.5588	2.4857	2.4734	3.6112
C2	1.7542		2.4414	1.3183	2.2312	1.0794	3.5029	3.2299
C3	1.7310	2.4414		2.3427	1.3711	3.4982	1.0792	2.1822
N4	2.6028	1.3183	2.3427		1.4026	2.1217	3.3797	2.1476
C5	2.5588	2.2312	1.3711	1.4026		3.2680	2.2044	1.0792
H6	2.4857	1.0794	3.4982	2.1217	3.2680		4.5420	4.2109
H7	2.4734	3.5029	1.0792	3.3797	2.2044	4.5420		2.6591
H8	3.6112	3.2299	2.1822	2.1476	1.0792	4.2109	2.6591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.064	S1	C2	H6	120.753
S1	C3	C5	110.610	S1	C3	H7	121.578
C2	S1	C3	88.933	C2	N4	C5	110.138
C3	C5	N4	115.256	C3	C5	H8	125.469
N4	C2	H6	124.184	N4	C5	H8	119.276
C5	C3	H7	127.812

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: TPSSh/3-21G*

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	0.401
2	C	-0.198
3	C	-0.502
4	N	-0.465
5	C	0.006
6	H	0.260
7	H	0.252
8	H	0.245

	x	y	z	Total
	1.018	1.158	0.000	1.542
CHELPG
AIM
ESP

	x	y	z
x	7.869	-0.200	0.000
y	-0.200	8.531	0.000
z	0.000	0.000	2.795

<r²>	107.767
(<r²>)^1/2	10.381

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)