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	hartrees
Energy at 0K	-155.928065
Energy at 298.15K
HF Energy	-155.928065
Nuclear repulsion energy	108.382892

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'	3295	3152	0.45	105.94	0.31	0.48
2	A'	3133	2997	17.94	88.34	0.73	0.84
3	A'	3043	2910	53.56	252.78	0.05	0.10
4	A'	3041	2909	50.90	89.09	0.12	0.21
5	A'	1890	1808	14.26	56.62	0.21	0.34
6	A'	1526	1459	4.94	12.45	0.37	0.54
7	A'	1487	1422	10.60	15.61	0.65	0.79
8	A'	1409	1348	0.45	7.84	0.68	0.81
9	A'	1202	1149	3.84	6.31	0.50	0.67
10	A'	1091	1044	7.18	3.81	0.19	0.32
11	A'	1074	1027	36.27	0.40	0.32	0.48
12	A'	987	944	7.53	8.62	0.40	0.57
13	A'	944	903	15.70	6.44	0.50	0.67
14	A'	689	660	1.00	15.05	0.61	0.75
15	A'	323	309	1.96	1.43	0.74	0.85
16	A"	3110	2975	32.10	96.64	0.75	0.86
17	A"	3107	2972	41.14	96.31	0.75	0.86
18	A"	1483	1418	10.16	11.28	0.75	0.86
19	A"	1124	1075	1.04	1.71	0.75	0.86
20	A"	1058	1012	0.97	3.92	0.75	0.86
21	A"	991	948	2.75	6.02	0.75	0.86
22	A"	753	720	34.28	1.01	0.75	0.86
23	A"	299	286	13.94	1.05	0.75	0.86
24	A"	155	149	0.48	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.178	0.000
C2	-0.028	-1.330	0.000
C3	1.156	-0.392	0.000
C4	-0.856	1.378	0.000
H5	-0.293	-1.864	0.915
H6	-0.293	-1.864	-0.915
H7	2.229	-0.327	0.000
H8	-0.261	2.293	0.000
H9	-1.506	1.379	-0.880
H10	-1.506	1.379	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5082	1.2886	1.4744	2.2567	2.2567	2.2859	2.1314	2.1178	2.1178
C2	1.5082		1.5096	2.8321	1.0919	1.0919	2.4698	3.6308	3.2091	3.2091
C3	1.2886	1.5096		2.6800	2.2586	2.2586	1.0759	3.0364	3.3161	3.3161
C4	1.4744	2.8321	2.6800		3.4156	3.4156	3.5256	1.0917	1.0940	1.0940
H5	2.2567	1.0919	2.2586	3.4156		1.8291	3.0923	4.2570	3.8999	3.4627
H6	2.2567	1.0919	2.2586	3.4156	1.8291		3.0923	4.2570	3.4627	3.8999
H7	2.2859	2.4698	1.0759	3.5256	3.0923	3.0923		3.6151	4.1999	4.1999
H8	2.1314	3.6308	3.0364	1.0917	4.2570	4.2570	3.6151		1.7779	1.7779
H9	2.1178	3.2091	3.3161	1.0940	3.8999	3.4627	4.1999	1.7779		1.7600
H10	2.1178	3.2091	3.3161	1.0940	3.4627	3.8999	4.1999	1.7779	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.556	H1	C2	C6	119.577
C2	C3	C6	24.849	C2	C3	C10	72.702
C2	C6	C3	35.519	C2	C6	H4	49.566
C2	C6	H5	33.115	C3	C2	C6	119.632
C3	C6	H4	51.593	C3	C6	H5	66.114
C3	C10	H7	9.429	C3	C10	H8	65.244
C3	C10	H9	74.611	H4	C6	H5	74.469
C6	C3	C10	86.600	H7	C10	H8	58.822
H7	C10	H9	77.905	H8	C10	H9	60.332

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

using model chemistry: wB97X-D/6-311G**

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	-0.036
2	C	-0.214
3	C	-0.172
4	C	-0.307
5	H	0.111
6	H	0.111
7	H	0.103
8	H	0.132
9	H	0.136
10	H	0.136

	x	y	z	Total
	-0.168	0.902	0.000	0.918
CHELPG
AIM
ESP

	x	y	z
x	6.939	-0.517	0.000
y	-0.517	7.282	0.000
z	0.000	0.000	4.642

<r²>	80.024
(<r²>)^1/2	8.946

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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