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	hartrees
Energy at 0K	-568.830863
Energy at 298.15K
HF Energy	-568.559669
Nuclear repulsion energy	204.527670

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'	3289	3289	1.19	126.40	0.20	0.33
2	A'	3255	3255	0.12	112.53	0.24	0.39
3	A'	3249	3249	3.32	89.52	0.54	0.70
4	A'	1521	1521	22.08	3.26	0.09	0.17
5	A'	1433	1433	30.42	33.57	0.18	0.30
6	A'	1364	1364	5.67	6.03	0.51	0.68
7	A'	1281	1281	12.64	2.86	0.26	0.42
8	A'	1163	1163	6.51	5.18	0.75	0.86
9	A'	1073	1073	8.72	11.44	0.18	0.31
10	A'	893	893	5.58	0.28	0.27	0.43
11	A'	872	872	49.89	15.30	0.14	0.24
12	A'	747	747	0.30	5.92	0.73	0.84
13	A'	616	616	2.19	11.81	0.35	0.52
14	A"	856	856	1.17	1.86	0.75	0.86
15	A"	786	786	64.47	0.27	0.75	0.86
16	A"	705	705	9.73	0.47	0.75	0.86
17	A"	593	593	17.48	0.22	0.75	0.86
18	A"	463	463	0.14	0.03	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.192
C2	-1.203	-0.074
C3	1.221	-0.036
N4	-0.734	-1.285
C5	0.640	-1.267
H6	-2.255	0.168
H7	2.268	0.214
H8	1.177	-2.203

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7469	1.7320	2.5839	2.5414	2.4763	2.4704	3.5932
C2	1.7469		2.4251	1.2989	2.1957	1.0787	3.4836	3.1931
C3	1.7320	2.4251		2.3206	1.3621	3.4820	1.0762	2.1677
N4	2.5839	1.2989	2.3206		1.3739	2.1032	3.3557	2.1196
C5	2.5414	2.1957	1.3621	1.3739		3.2307	2.2012	1.0787
H6	2.4763	1.0787	3.4820	2.1032	3.2307		4.5231	4.1706
H7	2.4704	3.4836	1.0762	3.3557	2.2012	4.5231		2.6518
H8	3.5932	3.1931	2.1677	2.1196	1.0787	4.1706	2.6518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.278	S1	C2	H6	120.577
S1	C3	C5	109.871	S1	C3	H7	121.452
C2	S1	C3	88.389	C2	N4	C5	110.437
C3	C5	N4	116.025	C3	C5	H8	124.877
N4	C2	H6	124.146	N4	C5	H8	119.097
C5	C3	H7	128.677

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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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All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)