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	hartrees
Energy at 0K	-568.735943
Energy at 298.15K
HF Energy	-568.735943
Nuclear repulsion energy	203.538316

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'	3195	3159	0.79	134.92	0.21	0.35
2	A'	3158	3123	0.03	116.02	0.27	0.42
3	A'	3148	3113	3.27	110.87	0.45	0.62
4	A'	1476	1460	26.38	1.77	0.07	0.13
5	A'	1404	1388	24.46	34.61	0.19	0.32
6	A'	1314	1299	1.71	2.86	0.69	0.82
7	A'	1221	1207	12.58	2.37	0.39	0.57
8	A'	1129	1116	7.13	6.14	0.65	0.79
9	A'	1038	1026	7.90	12.01	0.19	0.32
10	A'	860	850	0.39	3.76	0.16	0.27
11	A'	841	831	54.24	12.61	0.13	0.23
12	A'	724	715	0.32	5.50	0.73	0.84
13	A'	595	589	2.53	12.32	0.33	0.50
14	A"	848	839	0.91	2.10	0.75	0.86
15	A"	758	750	65.10	0.27	0.75	0.86
16	A"	695	687	10.96	0.74	0.75	0.86
17	A"	595	589	14.41	0.20	0.75	0.86
18	A"	460	455	0.10	0.03	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.198
C2	-1.210	-0.078
C3	1.226	-0.032
N4	-0.734	-1.293
C5	0.641	-1.272
H6	-2.271	0.168
H7	2.281	0.226
H8	1.187	-2.215

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7586	1.7369	2.5971	2.5522	2.4934	2.4794	3.6136
C2	1.7586		2.4364	1.3047	2.2030	1.0888	3.5042	3.2112
C3	1.7369	2.4364		2.3309	1.3710	3.5024	1.0861	2.1831
N4	2.5971	1.3047	2.3309		1.3759	2.1200	3.3764	2.1312
C5	2.5522	2.2030	1.3710	1.3759		3.2486	2.2211	1.0892
H6	2.4934	1.0888	3.5024	2.1200	3.2486		4.5519	4.1993
H7	2.4794	3.5042	1.0861	3.3764	2.2211	4.5519		2.6749
H8	3.6136	3.2112	2.1831	2.1312	1.0892	4.1993	2.6749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.150	S1	C2	H6	120.414
S1	C3	C5	109.855	S1	C3	H7	121.146
C2	S1	C3	88.376	C2	N4	C5	110.510
C3	C5	N4	116.109	C3	C5	H8	124.688
N4	C2	H6	124.436	N4	C5	H8	119.203
C5	C3	H7	128.999

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	S	0.117
2	C	-0.188
3	C	-0.158
4	N	-0.031
5	C	-0.212
6	H	0.169
7	H	0.180
8	H	0.123

	x	y	z	Total
	0.974	1.203	0.000	1.548
CHELPG
AIM
ESP

	x	y	z
x	9.275	-0.011	0.000
y	-0.011	9.966	0.000
z	0.000	0.000	4.824

<r²>	107.611
(<r²>)^1/2	10.374

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)