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	hartrees
Energy at 0K	-569.016234
Energy at 298.15K
HF Energy	-569.016234
Nuclear repulsion energy	201.847987

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'	3182	3182	0.83	144.59	0.20	0.33
2	A'	3151	3151	0.04	120.43	0.28	0.44
3	A'	3142	3142	3.51	114.68	0.47	0.64
4	A'	1457	1457	23.44	5.10	0.06	0.12
5	A'	1380	1380	25.62	40.67	0.18	0.31
6	A'	1298	1298	1.15	2.96	0.65	0.78
7	A'	1210	1210	12.43	3.35	0.25	0.41
8	A'	1111	1111	4.58	4.73	0.55	0.71
9	A'	1023	1023	6.74	15.38	0.12	0.22
10	A'	849	849	5.46	0.96	0.59	0.74
11	A'	821	821	48.53	23.54	0.05	0.10
12	A'	699	699	0.49	3.47	0.75	0.86
13	A'	581	581	3.24	12.10	0.17	0.30
14	A"	874	874	1.42	0.26	0.75	0.86
15	A"	771	771	51.00	0.03	0.75	0.86
16	A"	706	706	18.35	0.09	0.75	0.86
17	A"	600	600	13.97	0.18	0.75	0.86
18	A"	456	456	0.00	0.49	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.209
C2	-1.222	-0.080
C3	1.237	-0.035
N4	-0.740	-1.302
C5	0.648	-1.283
H6	-2.287	0.167
H7	2.297	0.225
H8	1.194	-2.231

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7766	1.7538	2.6176	2.5751	2.5133	2.4985	3.6412
C2	1.7766		2.4594	1.3134	2.2238	1.0934	3.5323	3.2349
C3	1.7538	2.4594		2.3479	1.3805	3.5298	1.0914	2.1966
N4	2.6176	1.3134	2.3479		1.3880	2.1338	3.3990	2.1457
C5	2.5751	2.2238	1.3805	1.3880		3.2742	2.2347	1.0937
H6	2.5133	1.0934	3.5298	2.1338	3.2742		4.5844	4.2276
H7	2.4985	3.5323	1.0914	3.3990	2.2347	4.5844		2.6922
H8	3.6412	3.2349	2.1966	2.1457	1.0937	4.2276	2.6922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.977	S1	C2	H6	120.382
S1	C3	C5	109.917	S1	C3	H7	121.065
C2	S1	C3	88.315	C2	N4	C5	110.781
C3	C5	N4	116.011	C3	C5	H8	124.794
N4	C2	H6	124.641	N4	C5	H8	119.195
C5	C3	H7	129.018

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: BLYP/daug-cc-pVDZ

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	-0.188
2	C	0.410
3	C	1.150
4	N	0.839
5	C	1.004
6	H	-0.956
7	H	-1.103
8	H	-1.157

	x	y	z	Total
	0.976	1.167	0.000	1.521
CHELPG
AIM
ESP

	x	y	z
x	10.461	0.008	0.000
y	0.008	11.227	0.000
z	0.000	0.000	6.258

<r²>	109.383
(<r²>)^1/2	10.459

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)