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	hartrees
Energy at 0K	-568.719290
Energy at 298.15K
HF Energy	-568.719290
Nuclear repulsion energy	203.678210

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'	3188	3155	1.37	128.55	0.23	0.38
2	A'	3155	3122	0.84	109.51	0.31	0.47
3	A'	3143	3110	6.43	116.84	0.46	0.63
4	A'	1481	1466	27.29	1.26	0.07	0.13
5	A'	1408	1393	24.84	26.57	0.25	0.40
6	A'	1320	1306	1.84	2.00	0.70	0.82
7	A'	1222	1210	12.73	2.83	0.47	0.64
8	A'	1131	1119	6.40	6.01	0.60	0.75
9	A'	1042	1031	8.41	11.36	0.23	0.37
10	A'	861	852	0.66	4.24	0.22	0.36
11	A'	840	832	59.15	11.68	0.14	0.25
12	A'	727	719	0.11	5.23	0.73	0.85
13	A'	596	590	2.04	10.62	0.35	0.52
14	A"	847	838	1.12	1.05	0.75	0.86
15	A"	753	745	69.78	0.03	0.75	0.86
16	A"	688	681	12.83	1.03	0.75	0.86
17	A"	598	592	15.29	0.51	0.75	0.86
18	A"	462	457	0.19	0.20	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.196
C2	-1.208	-0.076
C3	1.225	-0.029
N4	-0.735	-1.294
C5	0.641	-1.272
H6	-2.270	0.171
H7	2.280	0.233
H8	1.188	-2.216

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7541	1.7322	2.5960	2.5496	2.4904	2.4751	3.6126
C2	1.7541		2.4330	1.3064	2.2018	1.0904	3.5018	3.2122
C3	1.7322	2.4330		2.3323	1.3730	3.5003	1.0877	2.1870
N4	2.5960	1.3064	2.3323		1.3761	2.1219	3.3798	2.1324
C5	2.5496	2.2018	1.3730	1.3761		3.2489	2.2254	1.0910
H6	2.4904	1.0904	3.5003	2.1219	3.2489		4.5505	4.2017
H7	2.4751	3.5018	1.0877	3.3798	2.2254	4.5505		2.6816
H8	3.6126	3.2122	2.1870	2.1324	1.0910	4.2017	2.6816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.256	S1	C2	H6	120.413
S1	C3	C5	109.847	S1	C3	H7	121.038
C2	S1	C3	88.514	C2	N4	C5	110.305
C3	C5	N4	116.078	C3	C5	H8	124.752
N4	C2	H6	124.331	N4	C5	H8	119.170
C5	C3	H7	129.115

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBEPBE/6-311G*

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	0.273
2	C	-0.231
3	C	-0.458
4	N	-0.230
5	C	-0.044
6	H	0.238
7	H	0.240
8	H	0.213

	x	y	z	Total
	0.913	1.037	0.000	1.382
CHELPG
AIM
ESP

	x	y	z
x	8.821	-0.062	0.000
y	-0.062	9.688	0.000
z	0.000	0.000	3.784

<r²>	107.366
(<r²>)^1/2	10.362

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)