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	hartrees
Energy at 0K	-566.205105
Energy at 298.15K
HF Energy	-566.205105
Nuclear repulsion energy	204.674706

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'	3324	3174	2.61	125.65	0.16	0.28
2	A'	3297	3148	1.64	81.81	0.32	0.49
3	A'	3292	3144	1.24	82.97	0.61	0.76
4	A'	1505	1437	8.96	4.19	0.16	0.27
5	A'	1426	1362	17.60	19.54	0.23	0.37
6	A'	1356	1295	20.43	9.39	0.44	0.62
7	A'	1284	1226	6.39	2.96	0.63	0.77
8	A'	1168	1116	7.84	8.96	0.71	0.83
9	A'	1064	1016	3.02	6.62	0.28	0.44
10	A'	901	861	0.99	2.75	0.22	0.37
11	A'	873	834	64.06	8.47	0.24	0.39
12	A'	759	725	0.58	5.92	0.74	0.85
13	A'	636	608	3.30	11.83	0.36	0.53
14	A"	975	931	0.09	1.08	0.75	0.86
15	A"	857	818	62.75	0.58	0.75	0.86
16	A"	792	756	42.05	3.47	0.75	0.86
17	A"	641	612	14.96	1.22	0.75	0.86
18	A"	493	470	0.01	0.69	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.185
C2	-1.207	-0.063
C3	1.215	-0.028
N4	-0.738	-1.284
C5	0.652	-1.269
H6	-2.255	0.181
H7	2.262	0.218
H8	1.192	-2.200

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7362	1.7170	2.5763	2.5393	2.4687	2.4602	3.5886
C2	1.7362		2.4226	1.3075	2.2163	1.0764	3.4809	3.2129
C3	1.7170	2.4226		2.3218	1.3629	3.4770	1.0757	2.1720
N4	2.5763	1.3075	2.3218		1.3901	2.1091	3.3551	2.1365
C5	2.5393	2.2163	1.3629	1.3901		3.2493	2.1922	1.0760
H6	2.4687	1.0764	3.4770	2.1091	3.2493		4.5180	4.1899
H7	2.4602	3.4809	1.0757	3.3551	2.1922	4.5180		2.6446
H8	3.5886	3.2129	2.1720	2.1365	1.0760	4.1899	2.6446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.920	S1	C2	H6	120.934
S1	C3	C5	110.544	S1	C3	H7	121.813
C2	S1	C3	89.103	C2	N4	C5	110.443
C3	C5	N4	114.990	C3	C5	H8	125.480
N4	C2	H6	124.146	N4	C5	H8	119.530
C5	C3	H7	127.643

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B1B95/3-21G*

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	0.415
2	C	-0.203
3	C	-0.515
4	N	-0.472
5	C	0.008
6	H	0.264
7	H	0.256
8	H	0.247

	x	y	z	Total
	1.047	1.256	0.000	1.635
CHELPG
AIM
ESP

	x	y	z
x	7.668	-0.211	0.000
y	-0.211	8.307	0.000
z	0.000	0.000	2.784

<r²>	106.313
(<r²>)^1/2	10.311

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)