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	hartrees
Energy at 0K	-568.874814
Energy at 298.15K
HF Energy	-568.874814
Nuclear repulsion energy	201.103060

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'	3345	3345	2.08	135.37	0.19	0.32
2	A'	3327	3327	0.51	75.65	0.31	0.47
3	A'	3306	3306	2.54	96.49	0.51	0.67
4	A'	1572	1572	21.28	2.34	0.12	0.21
5	A'	1515	1515	47.35	34.04	0.26	0.41
6	A'	1370	1370	4.37	4.12	0.54	0.70
7	A'	1281	1281	14.07	2.82	0.55	0.71
8	A'	1178	1178	5.07	8.45	0.74	0.85
9	A'	1073	1073	6.59	7.76	0.33	0.49
10	A'	891	891	6.85	1.12	0.32	0.48
11	A'	840	840	57.03	14.29	0.22	0.36
12	A'	708	708	2.79	7.18	0.75	0.86
13	A'	610	610	8.26	15.51	0.33	0.50
14	A"	967	967	0.35	1.28	0.75	0.86
15	A"	842	842	58.92	0.45	0.75	0.86
16	A"	785	785	40.11	2.96	0.75	0.86
17	A"	628	628	19.91	0.93	0.75	0.86
18	A"	468	468	0.73	0.77	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.226
C2	-1.233	-0.095
C3	1.240	-0.059
N4	-0.739	-1.295
C5	0.657	-1.286
H6	-2.283	0.144
H7	2.287	0.190
H8	1.183	-2.228

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8066	1.7854	2.6271	2.5964	2.5260	2.5109	3.6506
C2	1.8066		2.4724	1.2976	2.2337	1.0774	3.5314	3.2220
C3	1.7854	2.4724		2.3330	1.3582	3.5284	1.0770	2.1696
N4	2.6271	1.2976	2.3330		1.3963	2.1110	3.3713	2.1360
C5	2.5964	2.2337	1.3582	1.3963		3.2697	2.1993	1.0785
H6	2.5260	1.0774	3.5284	2.1110	3.2697		4.5705	4.1998
H7	2.5109	3.5314	1.0770	3.3713	2.1993	4.5705		2.6586
H8	3.6506	3.2220	2.1696	2.1360	1.0785	4.1998	2.6586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.631	S1	C2	H6	120.168
S1	C3	C5	110.634	S1	C3	H7	120.588
C2	S1	C3	86.989	C2	N4	C5	111.976
C3	C5	N4	115.770	C3	C5	H8	125.454
N4	C2	H6	125.201	N4	C5	H8	118.776
C5	C3	H7	128.778

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: wB97X-D/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	0.423
2	C	-0.281
3	C	-0.523
4	N	-0.320
5	C	0.047
6	H	0.227
7	H	0.222
8	H	0.205

	x	y	z	Total
	1.108	0.894	0.000	1.424
CHELPG
AIM
ESP

	x	y	z
x	8.048	-0.092	0.000
y	-0.092	8.885	0.000
z	0.000	0.000	3.116

<r²>	109.720
(<r²>)^1/2	10.475

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)