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	hartrees
Energy at 0K	-155.874885
Energy at 298.15K
HF Energy	-155.632957
Nuclear repulsion energy	108.535962

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'	3287	3287	0.37	125.26	0.28	0.43
2	A'	3128	3128	16.25	80.42	0.70	0.83
3	A'	3058	3058	74.43	184.13	0.10	0.19
4	A'	3048	3048	25.73	231.88	0.02	0.03
5	A'	1851	1851	15.05	64.56	0.11	0.19
6	A'	1536	1536	4.68	9.35	0.32	0.48
7	A'	1497	1497	9.92	10.55	0.50	0.67
8	A'	1416	1416	0.08	5.31	0.52	0.68
9	A'	1195	1195	3.46	8.41	0.38	0.55
10	A'	1092	1092	1.20	3.92	0.07	0.13
11	A'	1063	1063	36.97	3.35	0.24	0.39
12	A'	985	985	4.03	8.85	0.15	0.26
13	A'	950	950	14.55	5.09	0.37	0.54
14	A'	676	676	0.59	13.95	0.57	0.73
15	A'	326	326	1.71	1.82	0.75	0.86
16	A"	3118	3118	40.90	110.80	0.75	0.86
17	A"	3101	3101	15.79	81.40	0.75	0.86
18	A"	1494	1494	8.12	5.40	0.75	0.86
19	A"	1127	1127	1.38	0.55	0.75	0.86
20	A"	1059	1059	0.22	1.57	0.75	0.86
21	A"	998	998	2.14	0.83	0.75	0.86
22	A"	737	737	33.40	1.47	0.75	0.86
23	A"	298	298	13.01	0.25	0.75	0.86
24	A"	164	164	0.27	0.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.178	0.000
C2	-0.036	-1.327	0.000
C3	1.154	-0.401	0.000
C4	-0.848	1.382	0.000
H5	-0.303	-1.856	0.911
H6	-0.303	-1.856	-0.911
H7	2.225	-0.345	0.000
H8	-0.249	2.290	0.000
H9	-1.496	1.389	-0.876
H10	-1.496	1.389	0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5053	1.2912	1.4721	2.2487	2.2487	2.2861	2.1265	2.1147	2.1147
C2	1.5053		1.5081	2.8274	1.0865	1.0865	2.4655	3.6230	3.2053	3.2053
C3	1.2912	1.5081		2.6804	2.2516	2.2516	1.0728	3.0346	3.3157	3.3157
C4	1.4721	2.8274	2.6804		3.4066	3.4066	3.5251	1.0878	1.0901	1.0901
H5	2.2487	1.0865	2.2516	3.4066		1.8217	3.0830	4.2446	3.8914	3.4568
H6	2.2487	1.0865	2.2516	3.4066	1.8217		3.0830	4.2446	3.4568	3.8914
H7	2.2861	2.4655	1.0728	3.5251	3.0830	3.0830		3.6148	4.1980	4.1980
H8	2.1265	3.6230	3.0346	1.0878	4.2446	4.2446	3.6148		1.7704	1.7704
H9	2.1147	3.2053	3.3157	1.0901	3.8914	3.4568	4.1980	1.7704		1.7530
H10	2.1147	3.2053	3.3157	1.0901	3.4568	3.8914	4.1980	1.7704	1.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.743	H1	C2	C6	119.495
C2	C3	C6	24.827	C2	C3	C10	72.579
C2	C6	C3	35.651	C2	C6	H4	49.666
C2	C6	H5	33.033	C3	C2	C6	119.522
C3	C6	H4	51.784	C3	C6	H5	66.138
C3	C10	H7	9.381	C3	C10	H8	65.228
C3	C10	H9	74.672	H4	C6	H5	74.492
C6	C3	C10	86.466	H7	C10	H8	58.841
H7	C10	H9	77.949	H8	C10	H9	60.325

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

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	C	2.001
2	C	-1.636
3	C	-1.715
4	C	-0.254
5	H	0.126
6	H	0.126
7	H	0.411
8	H	0.260
9	H	0.341
10	H	0.341

	x	y	z	Total
	-0.166	0.871	0.000	0.887
CHELPG
AIM
ESP

	x	y	z
x	7.684	-0.570	-0.000
y	-0.570	8.055	-0.001
z	-0.000	-0.001	5.657

<r²>	80.162
(<r²>)^1/2	8.953

All results from a given calculation for C4H6 (1-Methylcyclopropene)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)