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	hartrees
Energy at 0K	-37.813591
Energy at 298.15K
HF Energy	-37.813591
Nuclear repulsion energy	77.529835

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'	3436	3104	4.56	116.70	0.21	0.34
2	A'	3402	3074	5.86	99.98	0.37	0.54
3	A'	3399	3070	6.31	88.42	0.44	0.61
4	A'	1699	1535	44.59	2.58	0.28	0.44
5	A'	1578	1426	36.89	50.37	0.14	0.25
6	A'	1472	1330	7.97	8.10	0.52	0.68
7	A'	1380	1247	15.79	3.16	0.21	0.35
8	A'	1231	1112	7.04	9.78	0.65	0.79
9	A'	1139	1029	14.83	12.38	0.31	0.47
10	A'	961	868	16.34	0.47	0.06	0.11
11	A'	919	830	43.25	12.63	0.17	0.29
12	A'	808	730	1.46	6.07	0.75	0.86
13	A'	664	599	1.36	8.95	0.36	0.53
14	A"	1033	933	0.00	2.49	0.75	0.86
15	A"	937	847	33.73	0.04	0.75	0.86
16	A"	823	743	46.34	0.57	0.75	0.86
17	A"	651	588	26.50	1.03	0.75	0.86
18	A"	493	445	0.30	0.91	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.188
C2	-1.198	-0.073
C3	1.225	-0.045
N4	-0.744	-1.270
C5	0.642	-1.261
H6	-2.247	0.164
H7	2.270	0.193
H8	1.165	-2.199

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7390	1.7380	2.5675	2.5318	2.4690	2.4789	3.5820
C2	1.7390		2.4233	1.2802	2.1903	1.0754	3.4784	3.1792
C3	1.7380	2.4233		2.3187	1.3490	3.4783	1.0718	2.1553
N4	2.5675	1.2802	2.3187		1.3855	2.0774	3.3500	2.1233
C5	2.5318	2.1903	1.3490	1.3855		3.2213	2.1830	1.0743
H6	2.4690	1.0754	3.4783	2.0774	3.2213		4.5173	4.1508
H7	2.4789	3.4784	1.0718	3.3500	2.1830	4.5173		2.6349
H8	3.5820	3.1792	2.1553	2.1233	1.0743	4.1508	2.6349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.676	S1	C2	H6	120.808
S1	C3	C5	109.555	S1	C3	H7	122.018
C2	S1	C3	88.364	C2	N4	C5	110.435
C3	C5	N4	115.971	C3	C5	H8	125.216
N4	C2	H6	123.516	N4	C5	H8	118.813
C5	C3	H7	128.427

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HF/CEP-121G*

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	0.008
2	C	-0.178
3	C	-0.179
4	N	-0.077
5	C	-0.294
6	H	0.237
7	H	0.266
8	H	0.217

	x	y	z	Total
	0.952	1.127	0.000	1.475
CHELPG
AIM
ESP

	x	y	z
x	8.145	-0.032	0.000
y	-0.032	9.085	0.000
z	0.000	0.000	4.358

<r²>	77.518
(<r²>)^1/2	8.804

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)