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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	3180	2.61	125.65	0.16	0.28
2	A'	3297	3154	1.64	81.81	0.32	0.49
3	A'	3292	3150	1.24	82.97	0.61	0.76
4	A'	1505	1440	8.96	4.19	0.16	0.27
5	A'	1426	1364	17.60	19.54	0.23	0.37
6	A'	1356	1297	20.43	9.39	0.44	0.62
7	A'	1284	1228	6.39	2.96	0.63	0.77
8	A'	1168	1118	7.84	8.96	0.71	0.83
9	A'	1064	1018	3.02	6.62	0.28	0.44
10	A'	901	862	0.99	2.75	0.22	0.37
11	A'	873	836	64.06	8.47	0.24	0.39
12	A'	759	726	0.58	5.92	0.74	0.85
13	A'	636	609	3.30	11.83	0.36	0.53
14	A"	975	932	0.09	1.08	0.75	0.86
15	A"	857	820	62.75	0.58	0.75	0.86
16	A"	792	758	42.05	3.47	0.75	0.86
17	A"	641	613	14.96	1.22	0.75	0.86
18	A"	493	471	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)