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	hartrees
Energy at 0K	-567.386816
Energy at 298.15K
HF Energy	-567.386816
Nuclear repulsion energy	206.886285

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'	3413	3108	2.43	105.86	0.19	0.32
2	A'	3374	3071	3.96	94.74	0.35	0.52
3	A'	3368	3066	2.06	79.60	0.40	0.57
4	A'	1704	1551	36.27	4.09	0.01	0.01
5	A'	1574	1433	28.75	65.17	0.10	0.18
6	A'	1476	1344	8.91	7.16	0.46	0.63
7	A'	1384	1260	14.31	4.53	0.07	0.13
8	A'	1233	1122	5.19	6.63	0.59	0.74
9	A'	1143	1040	12.35	14.44	0.20	0.33
10	A'	962	876	16.37	0.90	0.10	0.18
11	A'	918	835	42.27	13.59	0.05	0.10
12	A'	810	738	1.13	3.08	0.75	0.86
13	A'	663	604	1.06	7.60	0.22	0.37
14	A"	1053	958	0.02	1.71	0.75	0.86
15	A"	952	866	29.33	0.23	0.75	0.86
16	A"	829	754	39.20	0.28	0.75	0.86
17	A"	661	601	25.05	0.58	0.75	0.86
18	A"	503	458	0.22	0.62	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.175
C2	-1.191	-0.068
C3	1.216	-0.043
N4	-0.737	-1.256
C5	0.637	-1.251
H6	-2.236	0.168
H7	2.258	0.191
H8	1.159	-2.185

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7209	1.7214	2.5402	2.5079	2.4520	2.4626	3.5540
C2	1.7209		2.4073	1.2725	2.1773	1.0711	3.4581	3.1631
C3	1.7214	2.4073		2.2990	1.3395	3.4585	1.0673	2.1423
N4	2.5402	1.2725	2.2990		1.3734	2.0677	3.3256	2.1110
C5	2.5079	2.1773	1.3395	1.3734		3.2038	2.1694	1.0701
H6	2.4520	1.0711	3.4585	2.0677	3.2038		4.4934	4.1305
H7	2.4626	3.4581	1.0673	3.3256	2.1694	4.4934		2.6175
H8	3.5540	3.1631	2.1423	2.1110	1.0701	4.1305	2.6175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.299	S1	C2	H6	121.092
S1	C3	C5	109.404	S1	C3	H7	122.282
C2	S1	C3	88.749	C2	N4	C5	110.691
C3	C5	N4	115.857	C3	C5	H8	125.144
N4	C2	H6	123.609	N4	C5	H8	118.999
C5	C3	H7	128.314

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HF/aug-cc-pVTZ

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	-0.036
2	C	-0.431
3	C	-0.292
4	N	-0.261
5	C	-0.599
6	H	0.567
7	H	0.507
8	H	0.545

	x	y	z	Total
	0.947	1.123	0.000	1.469
CHELPG
AIM
ESP

	x	y	z
x	9.023	-0.072	0.000
y	-0.072	9.863	0.000
z	0.000	0.000	5.829

<r²>	104.997
(<r²>)^1/2	10.247

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)