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	hartrees
Energy at 0K	-569.069434
Energy at 298.15K
HF Energy	-569.069434
Nuclear repulsion energy	206.053599

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'	3287	3151	1.58	117.46	0.23	0.37
2	A'	3248	3114	0.49	112.48	0.27	0.42
3	A'	3242	3108	7.25	97.67	0.54	0.70
4	A'	1563	1498	30.31	1.39	0.07	0.14
5	A'	1472	1411	28.89	29.43	0.23	0.38
6	A'	1381	1324	3.54	2.82	0.66	0.80
7	A'	1276	1223	12.40	2.69	0.37	0.53
8	A'	1172	1124	7.33	5.79	0.64	0.78
9	A'	1085	1040	8.26	11.32	0.24	0.39
10	A'	896	859	1.24	3.72	0.21	0.34
11	A'	883	846	58.13	11.26	0.15	0.26
12	A'	770	739	0.25	5.25	0.73	0.84
13	A'	625	599	0.90	9.05	0.39	0.56
14	A"	908	870	0.33	0.91	0.75	0.86
15	A"	809	775	57.02	0.03	0.75	0.86
16	A"	732	702	23.71	0.80	0.75	0.86
17	A"	621	596	17.87	0.61	0.75	0.86
18	A"	477	457	0.08	0.25	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.180
C2	-1.192	-0.069
C3	1.213	-0.031
N4	-0.731	-1.276
C5	0.634	-1.259
H6	-2.245	0.176
H7	2.260	0.223
H8	1.173	-2.196

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7260	1.7134	2.5620	2.5201	2.4590	2.4537	3.5735
C2	1.7260		2.4049	1.2922	2.1801	1.0805	3.4639	3.1810
C3	1.7134	2.4049		2.3082	1.3579	3.4634	1.0773	2.1653
N4	2.5620	1.2922	2.3082		1.3654	2.0969	3.3453	2.1148
C5	2.5201	2.1801	1.3579	1.3654		3.2165	2.1999	1.0805
H6	2.4590	1.0805	3.4634	2.0969	3.2165		4.5044	4.1598
H7	2.4537	3.4639	1.0773	3.3453	2.1999	4.5044		2.6516
H8	3.5735	3.1810	2.1653	2.1148	1.0805	4.1598	2.6516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.425	S1	C2	H6	120.624
S1	C3	C5	109.737	S1	C3	H7	121.417
C2	S1	C3	88.728	C2	N4	C5	110.205
C3	C5	N4	115.905	C3	C5	H8	124.861
N4	C2	H6	123.950	N4	C5	H8	119.234
C5	C3	H7	128.846

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B1B95/6-311G*

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	0.285
2	C	-0.223
3	C	-0.478
4	N	-0.263
5	C	-0.042
6	H	0.246
7	H	0.251
8	H	0.225

	x	y	z	Total
	0.956	1.156	0.000	1.500
CHELPG
AIM
ESP

	x	y	z
x	8.383	-0.085	0.000
y	-0.085	9.194	0.000
z	0.000	0.000	3.717

<r²>	105.238
(<r²>)^1/2	10.259

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)