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	hartrees
Energy at 0K	-568.757314
Energy at 298.15K
HF Energy	-568.757314
Nuclear repulsion energy	204.669114

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'	3189	3189	0.70	137.16	0.20	0.34
2	A'	3152	3152	0.02	118.77	0.26	0.41
3	A'	3142	3142	3.73	110.09	0.45	0.62
4	A'	1466	1466	22.83	2.42	0.09	0.16
5	A'	1388	1388	17.36	29.35	0.18	0.31
6	A'	1318	1318	2.16	2.04	0.75	0.86
7	A'	1216	1216	11.61	2.32	0.36	0.53
8	A'	1126	1126	5.83	6.49	0.52	0.68
9	A'	1035	1035	6.12	13.26	0.17	0.29
10	A'	865	865	3.24	7.01	0.12	0.21
11	A'	848	848	48.83	9.55	0.10	0.18
12	A'	743	743	0.01	4.54	0.73	0.84
13	A'	601	601	0.74	10.00	0.29	0.45
14	A"	872	872	1.05	0.82	0.75	0.86
15	A"	770	770	52.19	0.07	0.75	0.86
16	A"	703	703	14.98	0.21	0.75	0.86
17	A"	606	606	13.88	0.22	0.75	0.86
18	A"	469	469	0.03	0.11	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.184
C2	-1.204	-0.066
C3	1.221	-0.024
N4	-0.733	-1.287
C5	0.639	-1.268
H6	-2.264	0.182
H7	2.275	0.235
H8	1.187	-2.209

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7361	1.7177	2.5772	2.5340	2.4762	2.4648	3.5946
C2	1.7361		2.4256	1.3084	2.2005	1.0882	3.4922	3.2107
C3	1.7177	2.4256		2.3262	1.3732	3.4910	1.0854	2.1852
N4	2.5772	1.3084	2.3262		1.3720	2.1213	3.3708	2.1295
C5	2.5340	2.2005	1.3732	1.3720		3.2448	2.2216	1.0888
H6	2.4762	1.0882	3.4910	2.1213	3.2448		4.5392	4.1978
H7	2.4648	3.4922	1.0854	3.3708	2.2216	4.5392		2.6756
H8	3.5946	3.2107	2.1852	2.1295	1.0888	4.1978	2.6756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.947	S1	C2	H6	120.772
S1	C3	C5	109.631	S1	C3	H7	121.472
C2	S1	C3	89.226	C2	N4	C5	110.343
C3	C5	N4	115.853	C3	C5	H8	124.737
N4	C2	H6	124.281	N4	C5	H8	119.411
C5	C3	H7	128.896

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	0.033
2	C	-0.020
3	C	-0.073
4	N	-0.184
5	C	-0.094
6	H	0.114
7	H	0.114
8	H	0.110

	x	y	z	Total
	0.970	1.195	0.000	1.539
CHELPG
AIM
ESP

	x	y	z
x	9.526	-0.070	0.000
y	-0.070	10.151	0.000
z	0.000	0.000	5.188

<r²>	106.493
(<r²>)^1/2	10.320

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)