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	hartrees
Energy at 0K	-569.107762
Energy at 298.15K
HF Energy	-569.107762
Nuclear repulsion energy	206.960925

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'	3287	3287	1.17	124.55	0.20	0.33
2	A'	3245	3245	0.09	124.55	0.22	0.36
3	A'	3241	3241	4.20	87.16	0.56	0.72
4	A'	1548	1548	26.14	2.20	0.07	0.13
5	A'	1451	1451	20.10	33.97	0.17	0.29
6	A'	1378	1378	3.78	2.89	0.73	0.85
7	A'	1269	1269	11.69	2.43	0.24	0.38
8	A'	1167	1167	6.32	5.92	0.56	0.72
9	A'	1078	1078	5.99	12.96	0.18	0.30
10	A'	900	900	5.60	6.67	0.11	0.19
11	A'	889	889	46.67	8.95	0.10	0.19
12	A'	783	783	0.66	4.46	0.73	0.84
13	A'	627	627	0.28	8.55	0.33	0.50
14	A"	930	930	0.44	0.72	0.75	0.86
15	A"	826	826	43.50	0.06	0.75	0.86
16	A"	746	746	22.85	0.08	0.75	0.86
17	A"	628	628	15.73	0.30	0.75	0.86
18	A"	484	484	0.00	0.10	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.169
C2	-1.190	-0.061
C3	1.210	-0.026
N4	-0.728	-1.269
C5	0.633	-1.255
H6	-2.240	0.183
H7	2.255	0.225
H8	1.172	-2.188

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7114	1.7004	2.5448	2.5056	2.4475	2.4443	3.5565
C2	1.7114		2.3998	1.2936	2.1791	1.0781	3.4564	3.1791
C3	1.7004	2.3998		2.3025	1.3580	3.4560	1.0748	2.1631
N4	2.5448	1.2936	2.3025		1.3611	2.0964	3.3363	2.1111
C5	2.5056	2.1791	1.3580	1.3611		3.2127	2.1960	1.0781
H6	2.4475	1.0781	3.4560	2.0964	3.2127		4.4949	4.1555
H7	2.4443	3.4564	1.0748	3.3363	2.1960	4.4949		2.6455
H8	3.5565	3.1791	2.1631	2.1111	1.0781	4.1555	2.6455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.041	S1	C2	H6	120.974
S1	C3	C5	109.514	S1	C3	H7	121.836
C2	S1	C3	89.397	C2	N4	C5	110.319
C3	C5	N4	115.729	C3	C5	H8	124.838
N4	C2	H6	123.985	N4	C5	H8	119.433
C5	C3	H7	128.650

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B1B95/Def2TZVPP

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	0.071
2	C	-0.005
3	C	-0.104
4	N	-0.247
5	C	-0.061
6	H	0.116
7	H	0.120
8	H	0.112

	x	y	z	Total
	0.997	1.261	0.000	1.607
CHELPG
AIM
ESP

	x	y	z
x	9.064	-0.085	0.000
y	-0.085	9.689	0.000
z	0.000	0.000	5.068

<r²>	104.439
(<r²>)^1/2	10.220

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B1B95/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)