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	hartrees
Energy at 0K	-568.972730
Energy at 298.15K
HF Energy	-568.972730
Nuclear repulsion energy	202.144437

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'	3196	3171	1.45	125.05	0.23	0.37
2	A'	3162	3137	1.35	112.29	0.30	0.47
3	A'	3147	3123	6.33	120.65	0.43	0.60
4	A'	1477	1466	24.01	1.58	0.17	0.29
5	A'	1399	1388	26.62	26.75	0.25	0.41
6	A'	1315	1305	1.95	2.84	0.65	0.78
7	A'	1229	1220	12.33	3.78	0.61	0.76
8	A'	1125	1116	3.99	8.47	0.74	0.85
9	A'	1035	1027	7.28	9.47	0.28	0.43
10	A'	851	844	3.72	1.58	0.27	0.43
11	A'	824	817	52.66	12.86	0.18	0.30
12	A'	701	696	0.75	5.98	0.75	0.86
13	A'	581	576	4.08	12.31	0.33	0.49
14	A"	855	848	0.42	1.97	0.75	0.86
15	A"	760	754	48.31	0.30	0.75	0.86
16	A"	696	691	7.43	4.13	0.75	0.86
17	A"	592	588	11.15	0.59	0.75	0.86
18	A"	455	452	0.01	0.70	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.208
C2	-1.219	-0.083
C3	1.234	-0.033
N4	-0.740	-1.303
C5	0.648	-1.279
H6	-2.281	0.165
H7	2.291	0.224
H8	1.194	-2.223

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7754	1.7504	2.6181	2.5696	2.5077	2.4929	3.6323
C2	1.7754		2.4542	1.3116	2.2173	1.0898	3.5234	3.2256
C3	1.7504	2.4542		2.3477	1.3769	3.5206	1.0872	2.1898
N4	2.6181	1.3116	2.3477		1.3879	2.1284	3.3939	2.1414
C5	2.5696	2.2173	1.3769	1.3879		3.2649	2.2268	1.0906
H6	2.5077	1.0898	3.5206	2.1284	3.2649		4.5716	4.2160
H7	2.4929	3.5234	1.0872	3.3939	2.2268	4.5716		2.6813
H8	3.6323	3.2256	2.1898	2.1414	1.0906	4.2160	2.6813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.188	S1	C2	H6	120.239
S1	C3	C5	109.931	S1	C3	H7	121.148
C2	S1	C3	88.223	C2	N4	C5	110.417
C3	C5	N4	116.241	C3	C5	H8	124.703
N4	C2	H6	124.573	N4	C5	H8	119.056
C5	C3	H7	128.921

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: BLYP/6-31G**

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	0.223
2	C	-0.062
3	C	-0.262
4	N	-0.335
5	C	0.111
6	H	0.121
7	H	0.114
8	H	0.089

	x	y	z	Total
	0.901	0.957	0.000	1.314
CHELPG
AIM
ESP

	x	y	z
x	8.603	-0.142	0.000
y	-0.142	9.246	0.000
z	0.000	0.000	3.514

<r²>	108.413
(<r²>)^1/2	10.412

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)