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	hartrees
Energy at 0K	-569.086972
Energy at 298.15K
HF Energy	-569.086972
Nuclear repulsion energy	205.435948

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'	3290	3138	1.44	119.36	0.21	0.34
2	A'	3249	3100	0.28	116.34	0.23	0.38
3	A'	3244	3095	3.18	86.61	0.55	0.71
4	A'	1554	1483	29.65	1.77	0.07	0.12
5	A'	1465	1398	28.04	40.37	0.18	0.30
6	A'	1373	1310	3.04	3.97	0.65	0.79
7	A'	1276	1217	12.60	2.54	0.27	0.42
8	A'	1169	1115	7.90	5.80	0.71	0.83
9	A'	1080	1031	8.32	11.75	0.20	0.34
10	A'	897	856	1.57	0.82	0.19	0.32
11	A'	882	841	54.87	14.34	0.13	0.23
12	A'	763	728	0.16	5.65	0.73	0.84
13	A'	625	597	1.58	10.75	0.36	0.53
14	A"	908	866	0.35	1.93	0.75	0.86
15	A"	812	775	54.52	0.27	0.75	0.86
16	A"	737	703	20.82	0.39	0.75	0.86
17	A"	620	592	17.52	0.33	0.75	0.86
18	A"	476	454	0.01	0.03	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.185
C2	-1.198	-0.072
C3	1.218	-0.035
N4	-0.731	-1.277
C5	0.636	-1.262
H6	-2.251	0.170
H7	2.266	0.215
H8	1.174	-2.199

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7371	1.7235	2.5683	2.5281	2.4695	2.4644	3.5815
C2	1.7371		2.4162	1.2916	2.1861	1.0804	3.4758	3.1853
C3	1.7235	2.4162		2.3112	1.3577	3.4748	1.0773	2.1644
N4	2.5683	1.2916	2.3112		1.3676	2.0982	3.3478	2.1163
C5	2.5281	2.1861	1.3577	1.3676		3.2227	2.1991	1.0803
H6	2.4695	1.0804	3.4748	2.0982	3.2227		4.5169	4.1640
H7	2.4644	3.4758	1.0773	3.3478	2.1991	4.5169		2.6494
H8	3.5815	3.1853	2.1644	2.1163	1.0803	4.1640	2.6494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.195	S1	C2	H6	120.650
S1	C3	C5	109.693	S1	C3	H7	121.533
C2	S1	C3	88.563	C2	N4	C5	110.553
C3	C5	N4	115.996	C3	C5	H8	124.804
N4	C2	H6	124.155	N4	C5	H8	119.200
C5	C3	H7	128.774

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: mPW1PW91/TZVP

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	0.107
2	C	-0.162
3	C	-0.157
4	N	-0.060
5	C	-0.204
6	H	0.168
7	H	0.184
8	H	0.125

	x	y	z	Total
	1.002	1.249	0.000	1.601
CHELPG
AIM
ESP

	x	y	z
x	8.799	-0.014	0.000
y	-0.014	9.510	0.000
z	0.000	0.000	4.731

<r²>	105.874
(<r²>)^1/2	10.289

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)