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	hartrees
Energy at 0K	-565.855322
Energy at 298.15K
HF Energy	-565.855322
Nuclear repulsion energy	202.218767

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'	3220	3070	2.01	132.93	0.17	0.29
2	A'	3194	3046	1.50	84.09	0.24	0.39
3	A'	3189	3040	1.36	92.04	0.69	0.82
4	A'	1430	1363	7.36	4.88	0.20	0.33
5	A'	1362	1299	14.80	16.84	0.23	0.37
6	A'	1300	1239	18.24	8.55	0.44	0.61
7	A'	1230	1173	6.36	3.35	0.72	0.84
8	A'	1127	1075	6.80	8.87	0.73	0.84
9	A'	1023	976	2.21	6.63	0.23	0.38
10	A'	866	826	0.45	4.71	0.24	0.39
11	A'	833	794	62.02	6.79	0.24	0.39
12	A'	717	684	1.41	5.75	0.75	0.86
13	A'	600	572	6.17	13.13	0.35	0.51
14	A"	904	862	0.04	1.18	0.75	0.86
15	A"	794	757	78.88	0.37	0.75	0.86
16	A"	739	704	24.45	3.85	0.75	0.86
17	A"	615	586	11.96	1.08	0.75	0.86
18	A"	476	454	0.07	0.61	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.201
C2	-1.223	-0.073
C3	1.228	-0.025
N4	-0.743	-1.305
C5	0.659	-1.281
H6	-2.281	0.178
H7	2.284	0.230
H8	1.211	-2.218

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7658	1.7352	2.6144	2.5685	2.5000	2.4825	3.6276
C2	1.7658		2.4508	1.3227	2.2362	1.0874	3.5200	3.2442
C3	1.7352	2.4508		2.3500	1.3791	3.5144	1.0868	2.1935
N4	2.6144	1.3227	2.3500		1.4019	2.1366	3.3940	2.1564
C5	2.5685	2.2362	1.3791	1.4019		3.2819	2.2191	1.0875
H6	2.5000	1.0874	3.5144	2.1366	3.2819		4.5655	4.2346
H7	2.4825	3.5200	1.0868	3.3940	2.2191	4.5655		2.6729
H8	3.6276	3.2442	2.1935	2.1564	1.0875	4.2346	2.6729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.909	S1	C2	H6	120.506
S1	C3	C5	110.606	S1	C3	H7	121.499
C2	S1	C3	88.856	C2	N4	C5	110.283
C3	C5	N4	115.346	C3	C5	H8	125.148
N4	C2	H6	124.586	N4	C5	H8	119.506
C5	C3	H7	127.896

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBEPBE/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	0.399
2	C	-0.204
3	C	-0.485
4	N	-0.434
5	C	0.002
6	H	0.250
7	H	0.240
8	H	0.232

	x	y	z	Total
	0.972	1.101	0.000	1.469
CHELPG
AIM
ESP

	x	y	z
x	8.006	-0.198	0.000
y	-0.198	8.682	0.000
z	0.000	0.000	2.823

<r²>	108.423
(<r²>)^1/2	10.413

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)