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	hartrees
Energy at 0K	-566.246568
Energy at 298.15K
HF Energy	-566.246568
Nuclear repulsion energy	203.299300

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'	3294	3169	2.43	124.38	0.17	0.29
2	A'	3266	3142	1.73	89.48	0.28	0.43
3	A'	3262	3138	1.66	84.30	0.66	0.80
4	A'	1487	1430	8.61	4.44	0.17	0.29
5	A'	1408	1355	15.34	18.00	0.22	0.36
6	A'	1342	1291	22.46	11.82	0.41	0.59
7	A'	1277	1229	6.56	3.32	0.65	0.78
8	A'	1162	1118	6.70	9.63	0.68	0.81
9	A'	1044	1004	2.52	5.80	0.30	0.46
10	A'	893	859	5.58	1.45	0.23	0.37
11	A'	855	822	58.63	9.58	0.26	0.41
12	A'	730	703	0.85	5.89	0.75	0.86
13	A'	619	595	5.88	12.75	0.34	0.51
14	A"	957	921	0.03	1.12	0.75	0.86
15	A"	837	805	59.99	0.56	0.75	0.86
16	A"	776	746	32.98	3.83	0.75	0.86
17	A"	635	610	14.33	1.26	0.75	0.86
18	A"	487	469	0.01	0.70	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.195
C2	-1.218	-0.071
C3	1.224	-0.032
N4	-0.741	-1.292
C5	0.657	-1.275
H6	-2.268	0.175
H7	2.273	0.216
H8	1.197	-2.208

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7567	1.7334	2.5950	2.5564	2.4866	2.4752	3.6082
C2	1.7567		2.4423	1.3106	2.2284	1.0785	3.5025	3.2252
C3	1.7334	2.4423		2.3344	1.3665	3.4982	1.0776	2.1767
N4	2.5950	1.3106	2.3344		1.3984	2.1173	3.3700	2.1442
C5	2.5564	2.2284	1.3665	1.3984		3.2649	2.1986	1.0783
H6	2.4866	1.0785	3.4982	2.1173	3.2649		4.5410	4.2059
H7	2.4752	3.5025	1.0776	3.3700	2.1986	4.5410		2.6521
H8	3.6082	3.2252	2.1767	2.1442	1.0783	4.2059	2.6521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.788	S1	C2	H6	120.691
S1	C3	C5	110.549	S1	C3	H7	121.654
C2	S1	C3	88.817	C2	N4	C5	110.654
C3	C5	N4	115.192	C3	C5	H8	125.422
N4	C2	H6	124.522	N4	C5	H8	119.386
C5	C3	H7	127.797

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3LYP/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	0.380
2	C	-0.165
3	C	-0.465
4	N	-0.461
5	C	0.024
6	H	0.239
7	H	0.229
8	H	0.221

	x	y	z	Total
	1.009	1.170	0.000	1.545
CHELPG
AIM
ESP

	x	y	z
x	7.776	-0.210	0.000
y	-0.210	8.410	0.000
z	0.000	0.000	2.768

<r²>	107.560
(<r²>)^1/2	10.371

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)