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	hartrees
Energy at 0K	-568.481004
Energy at 298.15K
HF Energy	-567.376408
Nuclear repulsion energy	206.482454

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'	3298	3109	1.61	126.40	0.17	0.29
2	A'	3271	3084	0.67	93.60	0.27	0.42
3	A'	3262	3075	2.13	89.79	0.46	0.63
4	A'	1484	1399	14.79	6.29	0.26	0.41
5	A'	1401	1321	22.50	24.95	0.20	0.33
6	A'	1373	1294	3.53	1.80	0.75	0.86
7	A'	1269	1196	9.95	2.70	0.22	0.36
8	A'	1169	1102	6.48	6.95	0.17	0.29
9	A'	1071	1010	5.51	15.31	0.09	0.16
10	A'	918	865	13.73	12.38	0.04	0.09
11	A'	904	852	34.29	8.20	0.11	0.19
12	A'	793	747	1.44	2.84	0.74	0.85
13	A'	630	594	0.20	6.93	0.28	0.44
14	A"	903	851	1.23	0.07	0.75	0.86
15	A"	800	754	59.91	0.01	0.75	0.86
16	A"	730	688	13.99	0.31	0.75	0.86
17	A"	625	589	11.23	0.10	0.75	0.86
18	A"	484	457	0.18	0.25	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.169
C2	-1.192	-0.052
C3	1.210	-0.017
N4	-0.727	-1.279
C5	0.632	-1.263
H6	-2.242	0.193
H7	2.256	0.238
H8	1.177	-2.193

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7067	1.6947	2.5542	2.5126	2.4455	2.4401	3.5625
C2	1.7067		2.4027	1.3129	2.1895	1.0781	3.4601	3.1937
C3	1.6947	2.4027		2.3120	1.3731	3.4588	1.0762	2.1762
N4	2.5542	1.3129	2.3120		1.3589	2.1130	3.3464	2.1120
C5	2.5126	2.1895	1.3731	1.3589		3.2218	2.2111	1.0785
H6	2.4455	1.0781	3.4588	2.1130	3.2218		4.4980	4.1698
H7	2.4401	3.4601	1.0762	3.3464	2.2111	4.4980		2.6599
H8	3.5625	3.1937	2.1762	2.1120	1.0785	4.1698	2.6599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.914	S1	C2	H6	121.185
S1	C3	C5	109.529	S1	C3	H7	121.832
C2	S1	C3	89.887	C2	N4	C5	110.058
C3	C5	N4	115.612	C3	C5	H8	124.726
N4	C2	H6	123.900	N4	C5	H8	119.662
C5	C3	H7	128.640

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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: MP2=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)