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	hartrees
Energy at 0K	-569.075074
Energy at 298.15K
HF Energy	-569.075074
Nuclear repulsion energy	205.620309

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'	3286	3144	1.26	115.39	0.23	0.37
2	A'	3245	3104	0.16	115.85	0.25	0.39
3	A'	3240	3100	4.13	91.09	0.57	0.73
4	A'	1554	1487	30.10	1.38	0.10	0.17
5	A'	1465	1402	27.40	32.19	0.23	0.38
6	A'	1372	1313	3.03	2.86	0.68	0.81
7	A'	1269	1214	12.44	2.53	0.35	0.52
8	A'	1168	1117	7.27	5.91	0.66	0.79
9	A'	1080	1034	8.30	11.41	0.24	0.39
10	A'	897	858	0.28	2.02	0.24	0.39
11	A'	883	845	59.24	13.00	0.15	0.27
12	A'	768	735	0.17	5.30	0.73	0.84
13	A'	626	599	1.11	9.31	0.38	0.55
14	A"	918	878	0.39	0.82	0.75	0.86
15	A"	814	779	55.40	0.01	0.75	0.86
16	A"	737	706	24.05	0.61	0.75	0.86
17	A"	624	597	18.58	0.64	0.75	0.86
18	A"	479	458	0.02	0.26	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.182
C2	-1.197	-0.069
C3	1.216	-0.031
N4	-0.732	-1.277
C5	0.636	-1.262
H6	-2.250	0.177
H7	2.264	0.223
H8	1.176	-2.198

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7315	1.7180	2.5656	2.5250	2.4640	2.4584	3.5788
C2	1.7315		2.4133	1.2940	2.1862	1.0813	3.4727	3.1874
C3	1.7180	2.4133		2.3124	1.3603	3.4721	1.0779	2.1671
N4	2.5656	1.2940	2.3124		1.3677	2.1017	3.3502	2.1183
C5	2.5250	2.1862	1.3603	1.3677		3.2240	2.2033	1.0810
H6	2.4640	1.0813	3.4721	2.1017	3.2240		4.5135	4.1680
H7	2.4584	3.4727	1.0779	3.3502	2.2033	4.5135		2.6545
H8	3.5788	3.1874	2.1671	2.1183	1.0810	4.1680	2.6545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.229	S1	C2	H6	120.562
S1	C3	C5	109.670	S1	C3	H7	121.411
C2	S1	C3	88.789	C2	N4	C5	110.405
C3	C5	N4	115.907	C3	C5	H8	124.773
N4	C2	H6	124.208	N4	C5	H8	119.320
C5	C3	H7	128.919

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: mPW1PW91/6-311G**

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	0.260
2	C	-0.109
3	C	-0.376
4	N	-0.284
5	C	0.066
6	H	0.157
7	H	0.159
8	H	0.129

	x	y	z	Total
	0.950	1.151	0.000	1.493
CHELPG
AIM
ESP

	x	y	z
x	8.458	-0.077	0.000
y	-0.077	9.248	0.000
z	0.000	0.000	3.792

<r²>	105.623
(<r²>)^1/2	10.277

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)