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	hartrees
Energy at 0K	-568.870157
Energy at 298.15K
HF Energy	-568.582605
Nuclear repulsion energy	205.187740

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'	3276	3276	1.08	127.71	0.18	0.31
2	A'	3242	3242	0.13	108.25	0.25	0.40
3	A'	3236	3236	2.71	91.70	0.50	0.67
4	A'	1507	1507	21.27	6.39	0.08	0.15
5	A'	1415	1415	23.57	36.73	0.16	0.28
6	A'	1357	1357	4.55	4.49	0.55	0.71
7	A'	1265	1265	11.48	3.72	0.16	0.27
8	A'	1153	1153	5.43	4.20	0.51	0.68
9	A'	1066	1066	6.66	16.08	0.11	0.20
10	A'	890	890	2.63	1.08	0.28	0.44
11	A'	873	873	50.87	20.88	0.05	0.10
12	A'	757	757	0.12	3.18	0.73	0.84
13	A'	617	617	0.91	9.27	0.20	0.34
14	A"	916	916	0.82	0.33	0.75	0.86
15	A"	812	812	48.45	0.03	0.75	0.86
16	A"	736	736	20.22	0.19	0.75	0.86
17	A"	620	620	15.61	0.23	0.75	0.86
18	A"	477	477	0.01	0.41	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.183
C2	-1.202	-0.066
C3	1.219	-0.030
N4	-0.733	-1.281
C5	0.638	-1.265
H6	-2.252	0.178
H7	2.265	0.222
H8	1.177	-2.199

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7330	1.7202	2.5703	2.5301	2.4659	2.4606	3.5813
C2	1.7330		2.4213	1.3024	2.1965	1.0781	3.4784	3.1953
C3	1.7202	2.4213		2.3182	1.3648	3.4775	1.0754	2.1695
N4	2.5703	1.3024	2.3182		1.3711	2.1062	3.3529	2.1190
C5	2.5301	2.1965	1.3648	1.3711		3.2305	2.2036	1.0782
H6	2.4659	1.0781	3.4775	2.1062	3.2305		4.5169	4.1723
H7	2.4606	3.4784	1.0754	3.3529	2.2036	4.5169		2.6541
H8	3.5813	3.1953	2.1695	2.1190	1.0782	4.1723	2.6541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.993	S1	C2	H6	120.833
S1	C3	C5	109.660	S1	C3	H7	121.604
C2	S1	C3	89.043	C2	N4	C5	110.460
C3	C5	N4	115.844	C3	C5	H8	124.842
N4	C2	H6	124.174	N4	C5	H8	119.314
C5	C3	H7	128.736

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP/daug-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	0.222
2	C	-0.952
3	C	-0.632
4	N	-1.107
5	C	-0.419
6	H	1.229
7	H	0.569
8	H	1.089

	x	y	z	Total
	1.027	1.264	0.000	1.629
CHELPG
AIM
ESP

	x	y	z
x	9.800	-0.031	0.001
y	-0.031	10.527	0.001
z	0.001	0.001	6.006

<r²>	106.359
(<r²>)^1/2	10.313

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)