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	hartrees
Energy at 0K	-569.085611
Energy at 298.15K
HF Energy	-569.085611
Nuclear repulsion energy	205.890048

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'	3293	3151	1.32	122.43	0.21	0.34
2	A'	3251	3111	0.27	125.16	0.22	0.36
3	A'	3247	3107	3.63	84.44	0.60	0.75
4	A'	1559	1491	29.96	1.73	0.07	0.13
5	A'	1469	1406	28.67	39.28	0.18	0.30
6	A'	1374	1315	3.07	3.83	0.66	0.80
7	A'	1275	1220	12.61	2.50	0.28	0.44
8	A'	1170	1120	7.77	5.86	0.69	0.82
9	A'	1081	1034	7.93	11.66	0.21	0.35
10	A'	894	856	0.27	2.28	0.15	0.26
11	A'	882	844	55.57	12.96	0.13	0.22
12	A'	766	733	0.20	5.64	0.72	0.84
13	A'	623	597	1.31	10.51	0.37	0.54
14	A"	908	869	0.33	2.02	0.75	0.86
15	A"	814	779	53.21	0.29	0.75	0.86
16	A"	738	706	21.01	0.47	0.75	0.86
17	A"	618	591	16.59	0.30	0.75	0.86
18	A"	474	454	0.03	0.03	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.182
C2	-1.195	-0.071
C3	1.214	-0.034
N4	-0.730	-1.275
C5	0.635	-1.259
H6	-2.246	0.172
H7	2.260	0.216
H8	1.172	-2.194

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7317	1.7186	2.5634	2.5227	2.4627	2.4586	3.5743
C2	1.7317		2.4092	1.2899	2.1813	1.0788	3.4670	3.1796
C3	1.7186	2.4092		2.3069	1.3554	3.4661	1.0756	2.1608
N4	2.5634	1.2899	2.3069		1.3653	2.0947	3.3417	2.1133
C5	2.5227	2.1813	1.3554	1.3653		3.2163	2.1950	1.0786
H6	2.4627	1.0788	3.4661	2.0947	3.2163		4.5065	4.1570
H7	2.4586	3.4670	1.0756	3.3417	2.1950	4.5065		2.6441
H8	3.5743	3.1796	2.1608	2.1133	1.0786	4.1570	2.6441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.290	S1	C2	H6	120.613
S1	C3	C5	109.737	S1	C3	H7	121.539
C2	S1	C3	88.572	C2	N4	C5	110.437
C3	C5	N4	115.964	C3	C5	H8	124.792
N4	C2	H6	124.097	N4	C5	H8	119.244
C5	C3	H7	128.724

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B1B95/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	0.114
2	C	-0.164
3	C	-0.167
4	N	-0.068
5	C	-0.200
6	H	0.170
7	H	0.186
8	H	0.129

	x	y	z	Total
	1.003	1.270	0.000	1.618
CHELPG
AIM
ESP

	x	y	z
x	8.790	-0.028	0.000
y	-0.028	9.483	0.000
z	0.000	0.000	4.714

<r²>	105.480
(<r²>)^1/2	10.270

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)