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	hartrees
Energy at 0K	-569.068935
Energy at 298.15K
HF Energy	-569.068935
Nuclear repulsion energy	203.591821

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'	3173	3156	0.69	135.92	0.21	0.35
2	A'	3139	3122	0.05	112.64	0.29	0.45
3	A'	3129	3111	3.60	109.11	0.47	0.64
4	A'	1454	1446	23.11	4.47	0.07	0.13
5	A'	1364	1357	20.17	34.06	0.16	0.28
6	A'	1308	1301	3.59	4.49	0.57	0.73
7	A'	1225	1218	11.74	3.49	0.22	0.36
8	A'	1118	1112	4.86	4.31	0.64	0.78
9	A'	1032	1026	6.87	14.66	0.12	0.21
10	A'	856	851	4.91	0.86	0.51	0.68
11	A'	829	825	48.13	20.50	0.06	0.11
12	A'	712	708	0.27	3.61	0.74	0.85
13	A'	588	585	2.18	11.03	0.19	0.32
14	A"	872	867	1.13	0.27	0.75	0.86
15	A"	769	764	52.50	0.03	0.75	0.86
16	A"	702	698	15.52	0.21	0.75	0.86
17	A"	600	597	14.16	0.17	0.75	0.86
18	A"	463	460	0.03	0.47	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.194
C2	-1.213	-0.072
C3	1.227	-0.030
N4	-0.736	-1.291
C5	0.645	-1.273
H6	-2.270	0.173
H7	2.279	0.227
H8	1.187	-2.214

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7536	1.7337	2.5914	2.5503	2.4896	2.4757	3.6090
C2	1.7536		2.4409	1.3089	2.2125	1.0853	3.5049	3.2172
C3	1.7337	2.4409		2.3328	1.3728	3.5037	1.0826	2.1841
N4	2.5914	1.3089	2.3328		1.3804	2.1209	3.3750	2.1330
C5	2.5503	2.2125	1.3728	1.3804		3.2543	2.2184	1.0859
H6	2.4896	1.0853	3.5037	2.1209	3.2543		4.5497	4.2016
H7	2.4757	3.5049	1.0826	3.3750	2.2184	4.5497		2.6739
H8	3.6090	3.2172	2.1841	2.1330	1.0859	4.2016	2.6739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.821	S1	C2	H6	120.733
S1	C3	C5	109.820	S1	C3	H7	121.326
C2	S1	C3	88.846	C2	N4	C5	110.682
C3	C5	N4	115.832	C3	C5	H8	124.915
N4	C2	H6	124.446	N4	C5	H8	119.253
C5	C3	H7	128.854

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.142
2	C	0.271
3	C	-0.073
4	N	-0.724
5	C	0.161
6	H	0.177
7	H	0.161
8	H	0.168

	x	y	z	Total
	1.000	1.220	0.000	1.577
CHELPG
AIM
ESP

	x	y	z
x	10.102	0.021	0.000
y	0.021	10.961	0.000
z	0.000	0.000	6.127

<r²>	107.780
(<r²>)^1/2	10.382

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)