Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Frequencies for CH₂CHCH₂CH₃ (1-Butene) ¹A C₁

CCSD/6-311G** ¹A C1

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensity (km/mol)	reduced mass (u)	description	Raman Act (Å4/u)	Dep P	Dep U
1	A	3245	3245	19.753	1.1158
2	A	3161	3161	4.632	1.0787
3	A	3148	3148	30.429	1.0723
4	A	3131	3131	38.360	1.1029
5	A	3125	3125	37.589	1.1018
6	A	3091	3091	7.640	1.0999
7	A	3051	3051	24.348	1.0367
8	A	3047	3047	33.176	1.0606
9	A	1721	1721	5.994	4.4173
10	A	1527	1527	4.296	1.0785
11	A	1521	1521	5.670	1.0405
12	A	1506	1506	2.363	1.074
13	A	1472	1472	2.163	1.2061
14	A	1437	1437	1.857	1.2532
15	A	1371	1371	2.587	1.4334
16	A	1324	1324	1.289	1.2514
17	A	1309	1309	0.169	1.1782
18	A	1215	1215	0.248	1.8939
19	A	1111	1111	3.629	1.7711
20	A	1053	1053	1.414	2.1623
21	A	1020	1020	15.745	1.0873
22	A	995	995	1.398	1.1828
23	A	923	923	36.471	1.3448
24	A	873	873	1.060	1.9322
25	A	802	802	1.845	1.1712
26	A	650	650	9.101	1.5094
27	A	433	433	0.587	1.9791
28	A	319	319	0.501	1.7748
29	A	237	237	0.036	1.0893
30	A	106	106	0.048	2.2589

Unscaled Zero Point Vibrational Energy (zpe) 23963 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23963 cm^-1

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.

List of Irreducible Representations for C₁