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	hartrees
Energy at 0K	-155.782441
Energy at 298.15K
HF Energy	-155.590757
Nuclear repulsion energy	107.650680

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'	3294	3294	0.31	130.76	0.28	0.44
2	A'	3136	3136	17.32	82.56	0.72	0.84
3	A'	3055	3055	81.83	168.70	0.12	0.22
4	A'	3043	3043	26.14	260.00	0.01	0.03
5	A'	1844	1844	14.72	65.67	0.11	0.19
6	A'	1518	1518	5.11	9.34	0.33	0.50
7	A'	1474	1474	9.57	10.99	0.50	0.66
8	A'	1393	1393	0.03	5.22	0.55	0.71
9	A'	1190	1190	3.12	8.88	0.40	0.57
10	A'	1076	1076	2.85	5.61	0.08	0.14
11	A'	1053	1053	33.18	2.50	0.26	0.41
12	A'	980	980	5.85	9.56	0.13	0.23
13	A'	936	936	13.35	4.83	0.42	0.59
14	A'	669	669	0.62	14.96	0.57	0.73
15	A'	320	320	1.70	1.88	0.75	0.86
16	A"	3126	3126	46.05	117.24	0.75	0.86
17	A"	3111	3111	16.62	83.76	0.75	0.86
18	A"	1469	1469	7.94	5.69	0.75	0.86
19	A"	1108	1108	1.43	0.52	0.75	0.86
20	A"	1039	1039	0.03	1.54	0.75	0.86
21	A"	982	982	2.07	0.96	0.75	0.86
22	A"	685	685	34.01	1.55	0.75	0.86
23	A"	280	280	13.14	0.28	0.75	0.86
24	A"	168	168	0.40	0.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.066	-1.336	0.000
C3	1.155	-0.431	0.000
C4	-0.822	1.412	0.000
H5	-0.348	-1.865	0.918
H6	-0.348	-1.865	-0.918
H7	2.236	-0.396	0.000
H8	-0.192	2.310	0.000
H9	-1.473	1.434	-0.884
H10	-1.473	1.434	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5169	1.3063	1.4808	2.2684	2.2684	2.3092	2.1387	2.1278	2.1278
C2	1.5169		1.5196	2.8493	1.0964	1.0964	2.4868	3.6476	3.2304	3.2304
C3	1.3063	1.5196		2.7022	2.2708	2.2708	1.0821	3.0540	3.3421	3.3421
C4	1.4808	2.8493	2.7022		3.4359	3.4359	3.5524	1.0968	1.0989	1.0989
H5	2.2684	1.0964	2.2708	3.4359		1.8356	3.1108	4.2776	3.9247	3.4866
H6	2.2684	1.0964	2.2708	3.4359	1.8356		3.1108	4.2776	3.4866	3.9247
H7	2.3092	2.4868	1.0821	3.5524	3.1108	3.1108		3.6360	4.2303	4.2303
H8	2.1387	3.6476	3.0540	1.0968	4.2776	4.2776	3.6360		1.7861	1.7861
H9	2.1278	3.2304	3.3421	1.0989	3.9247	3.4866	4.2303	1.7861		1.7688
H10	2.1278	3.2304	3.3421	1.0989	3.4866	3.9247	4.2303	1.7861	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.960	H1	C2	C6	119.593
C2	C3	C6	24.826	C2	C3	C10	72.565
C2	C6	C3	35.587	C2	C6	H4	49.539
C2	C6	H5	33.161	C3	C2	C6	119.587
C3	C6	H4	51.753	C3	C6	H5	66.160
C3	C10	H7	9.429	C3	C10	H8	65.066
C3	C10	H9	74.655	H4	C6	H5	74.507
C6	C3	C10	86.514	H7	C10	H8	58.635
H7	C10	H9	77.933	H8	C10	H9	60.320

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

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

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	-1.406
2	C	1.790
3	C	1.759
4	C	0.752
5	H	-0.766
6	H	-0.766
7	H	-0.726
8	H	-0.347
9	H	-0.146
10	H	-0.146

	x	y	z	Total
	-0.150	0.873	0.000	0.885
CHELPG
AIM
ESP

	x	y	z
x	7.827	-0.568	-0.000
y	-0.568	8.261	-0.001
z	-0.000	-0.001	5.772

<r²>	81.322
(<r²>)^1/2	9.018

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

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

States and conformations

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