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	hartrees
Energy at 0K	-567.361436
Energy at 298.15K
HF Energy	-567.361436
Nuclear repulsion energy	206.168752

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'	3422	3109	2.61	113.97	0.20	0.33
2	A'	3385	3076	4.56	94.55	0.38	0.55
3	A'	3377	3069	1.81	87.58	0.38	0.55
4	A'	1714	1557	39.24	2.70	0.26	0.41
5	A'	1592	1447	37.50	56.91	0.11	0.20
6	A'	1477	1342	7.55	7.76	0.52	0.68
7	A'	1388	1261	15.43	3.05	0.15	0.26
8	A'	1237	1124	6.55	9.60	0.59	0.74
9	A'	1141	1037	14.87	11.15	0.34	0.51
10	A'	966	877	14.50	0.35	0.23	0.37
11	A'	913	830	46.18	11.02	0.17	0.30
12	A'	800	727	1.18	5.68	0.75	0.86
13	A'	663	602	2.44	9.22	0.38	0.55
14	A"	1037	942	0.01	2.14	0.75	0.86
15	A"	937	851	31.05	0.18	0.75	0.86
16	A"	825	750	40.26	0.17	0.75	0.86
17	A"	656	596	25.79	0.91	0.75	0.86
18	A"	499	453	0.45	0.10	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.183
C2	-1.194	-0.075
C3	1.219	-0.049
N4	-0.738	-1.260
C5	0.639	-1.254
H6	-2.240	0.159
H7	2.262	0.185
H8	1.159	-2.190

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7345	1.7332	2.5525	2.5199	2.4634	2.4722	3.5671
C2	1.7345		2.4129	1.2699	2.1795	1.0722	3.4653	3.1641
C3	1.7332	2.4129		2.3013	1.3375	3.4654	1.0686	2.1421
N4	2.5525	1.2699	2.3013		1.3770	2.0666	3.3295	2.1128
C5	2.5199	2.1795	1.3375	1.3770		3.2074	2.1688	1.0708
H6	2.4634	1.0722	3.4654	2.0666	3.2074		4.5019	4.1321
H7	2.4722	3.4653	1.0686	3.3295	2.1688	4.5019		2.6185
H8	3.5671	3.1641	2.1421	2.1128	1.0708	4.1321	2.6185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.459	S1	C2	H6	120.898
S1	C3	C5	109.618	S1	C3	H7	122.048
C2	S1	C3	88.185	C2	N4	C5	110.795
C3	C5	N4	115.942	C3	C5	H8	125.248
N4	C2	H6	123.643	N4	C5	H8	118.810
C5	C3	H7	128.334

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HF/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	0.069
2	C	-0.081
3	C	-0.119
4	N	-0.102
5	C	-0.205
6	H	0.150
7	H	0.173
8	H	0.115

	x	y	z	Total
	0.959	1.136	0.000	1.487
CHELPG
AIM
ESP

	x	y	z
x	8.194	0.003	0.000
y	0.003	9.103	0.000
z	0.000	0.000	4.669

<r²>	105.662
(<r²>)^1/2	10.279

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)