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	hartrees
Energy at 0K	-569.159393
Energy at 298.15K
HF Energy	-569.159393
Nuclear repulsion energy	205.181445

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'	3252	3149	1.22	130.79	0.23	0.37
2	A'	3215	3113	0.28	116.51	0.27	0.43
3	A'	3206	3104	4.80	108.59	0.48	0.64
4	A'	1517	1469	22.82	2.72	0.08	0.14
5	A'	1424	1379	22.19	29.10	0.19	0.32
6	A'	1356	1313	4.05	3.86	0.55	0.71
7	A'	1261	1221	12.08	2.38	0.30	0.46
8	A'	1153	1116	5.38	5.68	0.69	0.82
9	A'	1065	1031	7.03	12.40	0.17	0.29
10	A'	881	853	0.40	3.58	0.15	0.27
11	A'	867	840	53.96	12.51	0.12	0.21
12	A'	756	732	0.19	4.75	0.74	0.85
13	A'	612	593	0.85	9.54	0.31	0.47
14	A"	909	880	0.71	0.62	0.75	0.86
15	A"	808	783	48.69	0.04	0.75	0.86
16	A"	735	712	18.09	0.42	0.75	0.86
17	A"	616	597	14.85	0.47	0.75	0.86
18	A"	474	459	0.00	0.17	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.184
C2	-1.200	-0.068
C3	1.219	-0.030
N4	-0.733	-1.281
C5	0.639	-1.263
H6	-2.253	0.176
H7	2.266	0.225
H8	1.177	-2.201

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7341	1.7201	2.5717	2.5288	2.4680	2.4606	3.5831
C2	1.7341		2.4199	1.3003	2.1934	1.0806	3.4792	3.1941
C3	1.7201	2.4199		2.3192	1.3633	3.4784	1.0778	2.1711
N4	2.5717	1.3003	2.3192		1.3721	2.1058	3.3569	2.1202
C5	2.5288	2.1934	1.3633	1.3721		3.2302	2.2058	1.0811
H6	2.4680	1.0806	3.4784	2.1058	3.2302		4.5197	4.1733
H7	2.4606	3.4792	1.0778	3.3569	2.2058	4.5197		2.6591
H8	3.5831	3.1941	2.1711	2.1202	1.0811	4.1733	2.6591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.140	S1	C2	H6	120.750
S1	C3	C5	109.655	S1	C3	H7	121.444
C2	S1	C3	88.945	C2	N4	C5	110.296
C3	C5	N4	115.963	C3	C5	H8	124.905
N4	C2	H6	124.109	N4	C5	H8	119.132
C5	C3	H7	128.901

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: TPSSh/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	0.068
2	C	-0.041
3	C	-0.157
4	N	-0.180
5	C	-0.044
6	H	0.124
7	H	0.117
8	H	0.114

	x	y	z	Total
	0.950	1.100	0.000	1.453
CHELPG
AIM
ESP

	x	y	z
x	9.109	-0.100	0.000
y	-0.100	9.762	0.000
z	0.000	0.000	4.612

<r²>	105.896
(<r²>)^1/2	10.291

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)